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Volumn 9781107001701, Issue , 2011, Pages 1-431

Computational nanoscience: Applications for molecules, clusters, and solids

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; EDUCATION; QUANTUM THEORY;

EID: 84870357282     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1017/CBO9780511736230     Document Type: Book
Times cited : (49)

References (361)
  • 2
    • 21444444464 scopus 로고    scopus 로고
    • Accurate excitation energies from time-dependent density functional theory: Assessing the pbe0 model
    • Adamo, Carlo, Scuseria, Gustavo E., and Barone, Vincenzo. 1999. Accurate excitation energies from time-dependent density functional theory: assessing the PBE0 model. J. Chem. Phys., 111(7), 2889–2899.
    • (1999) J. Chem. Phys , vol.111 , Issue.7 , pp. 2889-2899
    • Adamo, C.1    Scuseria, G.E.2    Barone, V.3
  • 3
    • 0034676963 scopus 로고    scopus 로고
    • Numerical solution of the two-dimensional gross–pitaevskii equation for trapped interacting atoms
    • Adhikari, S.K. 2000. Numerical solution of the two-dimensional Gross–Pitaevskii equation for trapped interacting atoms. Phys. Lett. A, 265(1–2), 91–96.
    • (2000) Phys. Lett. A , vol.265 , Issue.1-2 , pp. 91-96
    • Adhikari, S.K.1
  • 4
    • 1642346819 scopus 로고    scopus 로고
    • Real-space pseudopotential method for computing the electronic properties of periodic systems
    • Alemany, M.M.G., Jain, Manish, Kronik, Leeor, and Chelikowsky, James R. 2004. Real-space pseudopotential method for computing the electronic properties of periodic systems. Phys. Rev. B, 69(7), 075 101.
    • (2004) Phys. Rev. B , vol.69 , Issue.7 , pp. 101
    • Alemany, M.1    Jain, M.2    Kronik, L.3    Chelikowsky, J.R.4
  • 6
    • 33947092746 scopus 로고
    • Counterintuitive orbital mixing in semiempirical and ab initio molecular orbital calculations
    • Ammeter, J. H., Buergi, H.B., Thibeault, J.C., and Hoffmann, R. 1978. Counterintuitive orbital mixing in semiempirical and ab initio molecular orbital calculations. J. Amer. Chem. Soc., 100(12), 3686–3692.
    • (1978) J. Amer. Chem. Soc , vol.100 , Issue.12 , pp. 3686-3692
    • Ammeter, J.H.1    Buergi, H.B.2    Thibeault, J.C.3    Hoffmann, R.4
  • 7
    • 36749107785 scopus 로고
    • Molecular dynamics simulations at constant pressure and/or temperature
    • Andersen, Hans C. 1980. Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys., 72(4), 2384–2393.
    • (1980) J. Chem. Phys , vol.72 , Issue.4 , pp. 2384-2393
    • Andersen, H.C.1
  • 8
    • 36749104686 scopus 로고
    • Derivation of the extended hückelmethod with corrections: One electron molecular orbital theory for energy level and structure determinations
    • Anderson, Alfred B. 1975. Derivation of the extended Hückelmethod with corrections: one electron molecular orbital theory for energy level and structure determinations. J. Chem. Phys., 62(3), 1187–1188.
    • (1975) J. Chem. Phys , vol.62 , Issue.3 , pp. 1187-1188
    • Anderson, A.B.1
  • 9
    • 36749121049 scopus 로고
    • Description of diatomic molecules using one electron configuration energies with two-body interactions
    • Anderson, Alfred B., and Hoffmann, Roald 1974. Description of diatomic molecules using one electron configuration energies with two-body interactions. J. Chem. Phys., 60(11), 4271–4273.
    • (1974) J. Chem. Phys , vol.60 , Issue.11 , pp. 4271-4273
    • Anderson, A.B.1    Hoffmann, R.2
  • 10
    • 36749106669 scopus 로고
    • Quantum chemistry by random walk. H2p, h3+, d3h, 1a′1, h23, Σu+, h41, Σg+, be1s
    • Anderson, James B. 1976. Quantum chemistry by random walk. H2P, H3+, D3h, 1A′1, H23, Σu+, H41, Σg+, Be1S. J. Chem. Phys., 65(10), 4121–4127.
    • (1976) J. Chem. Phys , vol.65 , Issue.10 , pp. 4121-4127
    • Anderson, J.B.1
  • 11
    • 11944274056 scopus 로고
    • Observation of bose–einstein condensation in a dilute atomic vapor
    • Anderson, M. H., Ensher, J. R., Matthews, M. R., Wieman, C. E., and Cornell, E. A. 1995. Observation of Bose–Einstein condensation in a dilute atomic vapor. Science, 269(5221), 198–201.
    • (1995) Science , vol.269 , Issue.5221 , pp. 198-201
    • Anderson, M.H.1    Ensher, J.R.2    Matthews, M.R.3    Wieman, C.E.4    Cornell, E.A.5
  • 12
    • 0001179625 scopus 로고
    • Quantum point contacts in magnetic fields
    • Ando, T. 1991. Quantum point contacts in magnetic fields. Phys. Rev. B, 44(15), 8017–8027.
    • (1991) Phys. Rev. B , vol.44 , Issue.15 , pp. 8017-8027
    • Ando, T.1
  • 16
    • 36749112579 scopus 로고
    • Explicit integration method for the time-dependent schrödinger equation for collision problems
    • Askar, A., and Cakmak, A. S. 1978. Explicit integration method for the time-dependent Schrödinger equation for collision problems. J. Chem. Phys., 68, 2794.
    • (1978) J. Chem. Phys , vol.68 , pp. 2794
    • Askar, A.1    Cakmak, A.S.2
  • 17
    • 0033132605 scopus 로고    scopus 로고
    • A rapidly converging algorithm for solving the kohn–sham and related equations in electronic structure theory
    • Auer, J., and Krotscheck, E. 1999. A rapidly converging algorithm for solving the Kohn–Sham and related equations in electronic structure theory. Comp. Phys. Commun., 118(2–3), 139–144.
    • (1999) Comp. Phys. Commun , vol.118 , Issue.2-3 , pp. 139-144
    • Auer, J.1    Krotscheck, E.2
  • 18
    • 0035886303 scopus 로고    scopus 로고
    • A fourth-order real-space algorithm for solving local schrödinger equations
    • Auer, J., Krotscheck, E., and Chin, Siu A. 2001. A fourth-order real-space algorithm for solving local Schrödinger equations. J. Chem. Phys., 115(15), 6841–6846.
    • (2001) J. Chem. Phys , vol.115 , Issue.15 , pp. 6841-6846
    • Auer, J.1    Krotscheck, E.2    Chin, S.A.3
  • 19
    • 0027810868 scopus 로고
    • A new computational algorithm for green’s functions: Fourier transform of the newton polynomial expansion
    • Auerbach, Scott M., and Leforestier, Claude. 1993. A new computational algorithm for Green’s functions: Fourier transform of the Newton polynomial expansion. Comp. Phys. Commun., 78(1–2), 55–66.
    • (1993) Comp. Phys. Commun , vol.78 , Issue.1-2 , pp. 55-66
    • Auerbach, S.M.1    Leforestier, C.2
  • 20
    • 4243982783 scopus 로고    scopus 로고
    • Accurate and efficient evolution of nonlinear schrödinger equations
    • Baer, R. 2000. Accurate and efficient evolution of nonlinear Schrödinger equations. Phys. Rev. A, 62(6), 63 810.
    • (2000) Phys. Rev. A , vol.62 , Issue.6 , pp. 810
    • Baer, R.1
  • 21
    • 10844278993 scopus 로고    scopus 로고
    • Real-time linear response for time-dependent density-functional theory
    • Baer, Roi, and Neuhauser, Daniel 2004. Real-time linear response for time-dependent density-functional theory. J. Chem. Phys., 121(20), 9803–9807.
    • (2004) J. Chem. Phys , vol.121 , Issue.20 , pp. 9803-9807
    • Baer, R.1    Neuhauser, D.2
  • 23
    • 4243883677 scopus 로고
    • Non-hermitian dynamics of multiphoton ionization
    • Baker, H.C. 1983. Non-Hermitian dynamics of multiphoton ionization. Phys. Rev. Lett., 50(20), 1579–1582.
    • (1983) Phys. Rev. Lett , vol.50 , Issue.20 , pp. 1579-1582
    • Baker, H.C.1
  • 24
    • 6244223948 scopus 로고    scopus 로고
    • Theory of an output coupler for bose–einstein condensed atoms
    • Ballagh, R. J., Burnett, K., and Scott, T.F. 1997. Theory of an output coupler for Bose–Einstein condensed atoms. Phys. Rev. Lett., 78(9), 1607–1611.
    • (1997) Phys. Rev. Lett , vol.78 , Issue.9 , pp. 1607-1611
    • Ballagh, R.J.1    Burnett, K.2    Scott, T.F.3
  • 25
    • 0037138007 scopus 로고    scopus 로고
    • On time-splitting spectral approximations for the schrödinger equation in the semiclassical regime
    • Bao, W., Jin, S., and Markowich, P.A. 2002. On time-splitting spectral approximations for the Schrödinger equation in the semiclassical regime. J. Comp. Phys., 175(2), 487–524.
    • (2002) J. Comp. Phys , vol.175 , Issue.2 , pp. 487-524
    • Bao, W.1    Jin, S.2    Markowich, P.A.3
  • 26
    • 18344373359 scopus 로고
    • Generalised meshes for quantum mechanical problems
    • Baye, D., and Heenen, P.-H. 1986. Generalised meshes for quantum mechanical problems. J. Phys. A: Mathematical and General, 19(11), 2041–2059.
    • (1986) J. Phys. A: Mathematical and General , vol.19 , Issue.11 , pp. 2041-2059
    • Baye, D.1    Heenen, P.-H.2
  • 27
    • 0000001180 scopus 로고    scopus 로고
    • Lagrange meshes from nonclassical orthogonal polynomials
    • Baye, D., and Vincke, M. 1999. Lagrange meshes from nonclassical orthogonal polynomials. Phys. Rev. E, 59(6), 7195–7199.
    • (1999) Phys. Rev. E , vol.59 , Issue.6 , pp. 7195-7199
    • Baye, D.1    Vincke, M.2
  • 28
    • 0034336263 scopus 로고    scopus 로고
    • Real-space mesh techniques in density-functional theory
    • Beck, Thomas L. 2000. Real-space mesh techniques in density-functional theory. Rev. Mod. Phys., 72(4), 1041–1080.
    • (2000) Rev. Mod. Phys , vol.72 , Issue.4 , pp. 1041-1080
    • Beck, T.L.1
  • 29
    • 0000995622 scopus 로고
    • Solution of the time-dependent liouville–von-neumann equation: Dissipative evolution
    • Berman, M., Kosloff, R., and Tal-Ezer, H. 1992. Solution of the time-dependent Liouville–von-Neumann equation: dissipative evolution. J. Phys. A: Mathematical and General, 25, 1283–1307.
    • (1992) J. Phys. A: Mathematical and General , vol.25 , pp. 1283-1307
    • Berman, M.1    Kosloff, R.2    Tal-Ezer, H.3
  • 30
    • 0034664595 scopus 로고    scopus 로고
    • Real-space, real-time method for the dielectric function
    • Bertsch, G.F., Iwata, J. I., Rubio, A., and Yabana, K. 2000. Real-space, real-time method for the dielectric function. Phys. Rev. B, 62(12), 7998–8002.
    • (2000) Phys. Rev. B , vol.62 , Issue.12 , pp. 7998-8002
    • Bertsch, G.F.1    Iwata, J.I.2    Rubio, A.3    Yabana, K.4
  • 31
    • 0037788630 scopus 로고
    • Transitions (1s2p)3p−(2p2)3pe in he and (2s2p)3p− (2p2)3pe in h−
    • Bhatia, A.K. 1970. Transitions (1s2p)3P−(2p2)3Pe in He and (2s2p)3P− (2p2)3Pe in H−. Phys. Rev. A, 2(5), 1667–1668.
    • (1970) Phys. Rev. A , vol.2 , Issue.5 , pp. 1667-1668
    • Bhatia, A.K.1
  • 32
    • 58149396539 scopus 로고    scopus 로고
    • The magnus expansion and some of its applications
    • Blanes, S., Casas, F., Oteo, J. A., and Ros, J. 2009. The Magnus expansion and some of its applications. Phys. Rep., 470(5–6), 151–238.
    • (2009) Phys. Rep , vol.470 , Issue.5-6 , pp. 151-238
    • Blanes, S.1    Casas, F.2    Oteo, J.A.3    Ros, J.4
  • 33
    • 70149102016 scopus 로고    scopus 로고
    • Ab initio molecular simulations with numeric atom-centered orbitals
    • Blum, V., Gehrke, R., Hanke, F., et al.2009. Ab initio molecular simulations with numeric atom-centered orbitals. Comp. Phys. Commun., 180(11), 2175–2196.
    • (2009) Comp. Phys. Commun , vol.180 , Issue.11 , pp. 2175-2196
    • Blum, V.1    Gehrke, R.2    Hanke, F.3
  • 34
    • 0031362068 scopus 로고    scopus 로고
    • Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
    • Bockstedte, M., Kley, A., Neugebauer, J., and Scheffler, M. 1997. Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics. Comp. Phys. Commun., 107(1–3), 187–222.
    • (1997) Comp. Phys. Commun , vol.107 , Issue.1-3 , pp. 187-222
    • Bockstedte, M.1    Kley, A.2    Neugebauer, J.3    Scheffler, M.4
  • 35
    • 0000570918 scopus 로고    scopus 로고
    • Fixed-phase quantum monte carlo method applied to interacting electrons in a quantum dot
    • Bolton, F. 1996. Fixed-phase quantum Monte Carlo method applied to interacting electrons in a quantum dot. Phys. Rev. B, 54(7), 4780–4793.
    • (1996) Phys. Rev. B , vol.54 , Issue.7 , pp. 4780-4793
    • Bolton, F.1
  • 36
    • 0000198922 scopus 로고    scopus 로고
    • Coherent evolution of bouncing bose–einstein condensates
    • Bongs, K., Burger, S., Birkl, G., et al.1999. Coherent evolution of bouncing Bose–Einstein condensates. Phys. Rev. Lett., 83(18), 3577–3580.
    • (1999) Phys. Rev. Lett , vol.83 , Issue.18 , pp. 3577-3580
    • Bongs, K.1    Burger, S.2    Birkl, G.3
  • 38
    • 4243580938 scopus 로고    scopus 로고
    • Bose–einstein condensation of lithium: Observation of limited condensate number
    • Bradley, C.C., Sackett, C. A., and Hulet, R.G. 1997. Bose–Einstein condensation of lithium: observation of limited condensate number. Phys. Rev. Lett., 78(6), 985–989.
    • (1997) Phys. Rev. Lett , vol.78 , Issue.6 , pp. 985-989
    • Bradley, C.C.1    Sackett, C.A.2    Hulet, R.G.3
  • 39
    • 0000054413 scopus 로고    scopus 로고
    • Real-space multigrid-based approach to large-scale electronic structure calculations
    • Briggs, E.L., Sullivan, D. J., and Bernholc, J. 1996. Real-space multigrid-based approach to large-scale electronic structure calculations. Phys. Rev. B, 54(20), 14362–14375.
    • (1996) Phys. Rev. B , vol.54 , Issue.20 , pp. 14362-14375
    • Briggs, E.L.1    Sullivan, D.J.2    Bernholc, J.3
  • 40
    • 0001803952 scopus 로고
    • On the equivalence of time-dependent variational principles
    • Broeckhove, J., Lathouwers, L., Kesteloot, E., and Van Leuven, P. 1988. On the equivalence of time-dependent variational principles. Chem. Phys. Lett., 149(5–6), 547–550.
    • (1988) Chem. Phys. Lett , vol.149 , Issue.5-6 , pp. 547-550
    • Broeckhove, J.1    Lathouwers, L.2    Kesteloot, E.3    Van Leuven, P.4
  • 42
    • 0001326583 scopus 로고    scopus 로고
    • Quantum states of interacting electrons in a real quantum dot
    • Bruce, N. A., and Maksym, P.A. 2000. Quantum states of interacting electrons in a real quantum dot. Phys. Rev. B, 61(7), 4718–4726.
    • (2000) Phys. Rev. B , vol.61 , Issue.7 , pp. 4718-4726
    • Bruce, N.A.1    Maksym, P.A.2
  • 43
    • 33751119941 scopus 로고    scopus 로고
    • Nonrelativistic variational calculations of the positronium molecule and the positronium hydride
    • Bubin, Sergiy, and Adamowicz, Ludwik 2006. Nonrelativistic variational calculations of the positronium molecule and the positronium hydride. Phys. Rev. A, 74(5), 052 502.
    • (2006) Phys. Rev. A , vol.74 , Issue.5 , pp. 502
    • Bubin, S.1    Adamowicz, L.2
  • 45
    • 24144452523 scopus 로고    scopus 로고
    • Time-dependent density functional theory: Past, present, and future
    • Burke, Kieron, Werschnik, Jan, and Gross, E.K.U. 2005. Time-dependent density functional theory: past, present, and future. J. Chem. Phys., 123(6), 062 206.
    • (2005) J. Chem. Phys , vol.123 , Issue.6 , pp. 062
    • Burke, K.1    Werschnik, J.2    Gross, E.3
  • 46
    • 34249771653 scopus 로고
    • Current partition in multiprobe conductors in the presence of slowly oscillating external potentials
    • Büttiker, M., Thomas, H., and Prêtre, A. 1994. Current partition in multiprobe conductors in the presence of slowly oscillating external potentials. Z. Phys. B, Condensed Matter, 94(1), 133–137.
    • (1994) Z. Phys. B, Condensed Matter , vol.94 , Issue.1 , pp. 133-137
    • Büttiker, M.1    Thomas, H.2    Prêtre, A.3
  • 47
    • 0039744955 scopus 로고
    • Molecular geometries by the extended hückel molecular orbital (Ehmo) method
    • Calzaferri, G., Forss, L., and Kamber, I. 1989. Molecular geometries by the extended Hückel molecular orbital (EHMO) method. J. Phys. Chem., 93(14), 5366–5371.
    • (1989) J. Phys. Chem , vol.93 , Issue.14 , pp. 5366-5371
    • Calzaferri, G.1    Forss, L.2    Kamber, I.3
  • 48
    • 19544373275 scopus 로고    scopus 로고
    • Electronic and transport properties of artificial gold chains
    • Calzolari, Arrigo, Cavazzoni, Carlo, and Nardelli, Marco 2004. Electronic and transport properties of artificial gold chains. Phys. Rev. Lett., 93(9), 096 404.
    • (2004) Phys. Rev. Lett , vol.93 , Issue.9 , pp. 096
    • Calzolari, A.1    Cavazzoni, C.2    Nardelli, M.3
  • 49
    • 0000476168 scopus 로고
    • Oscillator strengths for s–p and p–d transitions in heliumlike ions
    • Cann, Natalie Mary, and Thakkar, Ajit J. 1992. Oscillator strengths for S–P and P–D transitions in heliumlike ions. Phys. Rev. A, 46(9), 5397–5405.
    • (1992) Phys. Rev. A , vol.46 , Issue.9 , pp. 5397-5405
    • Cann, N.M.1    Thakkar, A.J.2
  • 50
    • 0002522266 scopus 로고    scopus 로고
    • Parallel empirical pseudopotential electronic structure calculations for million atom systems
    • Canning, A., Wang, L.W., Williamson, A., and Zunger, A. 2000. Parallel empirical pseudopotential electronic structure calculations for million atom systems. J. Comp. Phys., 160(1), 29–41.
    • (2000) J. Comp. Phys , vol.160 , Issue.1 , pp. 29-41
    • Canning, A.1    Wang, L.W.2    Williamson, A.3    Zunger, A.4
  • 51
    • 0000287603 scopus 로고    scopus 로고
    • Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
    • Casida, M.E., Jamorski, C., Casida, K.C., and Salahub, D.R. 1998. Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold. J. Chem. Phys., 108(11), 4439–4449.
    • (1998) J. Chem. Phys , vol.108 , Issue.11 , pp. 4439-4449
    • Casida, M.E.1    Jamorski, C.2    Casida, K.C.3    Salahub, D.R.4
  • 52
    • 4444265781 scopus 로고    scopus 로고
    • Propagators for the time-dependent kohn–sham equations
    • Castro, Alberto, Marques, Miguel A. L., and Rubio, Angel 2004. Propagators for the time-dependent Kohn–Sham equations. J. Chem. Phys., 121(8), 3425–3433.
    • (2004) J. Chem. Phys , vol.121 , Issue.8 , pp. 3425-3433
    • Castro, A.1    Marques, M.A.L.2    Rubio, A.3
  • 53
    • 0000393188 scopus 로고    scopus 로고
    • Accurate relativistic energies of oneand two-electron systems using gaussian wave functions
    • Cencek, Wojciech, and Kutzelnigg, Werner 1996. Accurate relativistic energies of oneand two-electron systems using Gaussian wave functions. J. Chem. Phys., 105(14), 5878–5885.
    • (1996) J. Chem. Phys , vol.105 , Issue.14 , pp. 5878-5885
    • Cencek, W.1    Kutzelnigg, W.2
  • 54
    • 0008302839 scopus 로고
    • Benchmark calculations for two-electron systems using explicitly correlated gaussian functions
    • Cencek, Wojciech, Komasa, Jacek, and Rychlewski, Jacek 1995. Benchmark calculations for two-electron systems using explicitly correlated Gaussian functions. Chem. Phys. Lett., 246(4–5), 417–420.
    • (1995) Chem. Phys. Lett , vol.246 , Issue.4-5 , pp. 417-420
    • Cencek, W.1    Komasa, J.2    Rychlewski, J.3
  • 55
    • 0000939936 scopus 로고
    • Monte carlo simulation of a many-fermion study
    • Ceperley, D., Chester, G.V., and Kalos, M. H. 1977. Monte Carlo simulation of a many-fermion study. Phys. Rev. B, 16(7), 3081–3099.
    • (1977) Phys. Rev. B , vol.16 , Issue.7 , pp. 3081-3099
    • Ceperley, D.1    Chester, G.V.2    Kalos, M.H.3
  • 56
    • 36549103432 scopus 로고
    • Quantum monte carlo for molecules: Green’s function and nodal release
    • Ceperley, D.M., and Alder, B. J. 1984. Quantum Monte Carlo for molecules: Green’s function and nodal release. J. Chem. Phys., 81(12), 5833–5844.
    • (1984) J. Chem. Phys , vol.81 , Issue.12 , pp. 5833-5844
    • Ceperley, D.M.1    Alder, B.J.2
  • 57
    • 0034229732 scopus 로고    scopus 로고
    • Numerical solution of the gross–pitaevskii equation using an explicit finite-difference scheme: An application to trapped bose–einstein condensates
    • Cerimele, M.M., Chiofalo, M.L., Pistella, F., Succi, S., and Tosi, M. P. 2000a. Numerical solution of the Gross–Pitaevskii equation using an explicit finite-difference scheme: an application to trapped Bose–Einstein condensates. Phys. Rev. E, 62(1), 1382–1389.
    • (2000) Phys. Rev. E , vol.62 , Issue.1 , pp. 1382-1389
    • Cerimele, M.M.1    Chiofalo, M.L.2    Pistella, F.3    Succi, S.4    Tosi, M.P.5
  • 58
    • 0034225674 scopus 로고    scopus 로고
    • Particle-inspired scheme for the gross–pitaevski equation: An application to bose–einstein condensation
    • Cerimele, M.M., Pistella, F., and Succi, S. 2000b. Particle-inspired scheme for the Gross–Pitaevski equation: an application to Bose–Einstein condensation. Comp. Phys. Commun., 129(1–3), 82–90.
    • (2000) Comp. Phys. Commun , vol.129 , Issue.1-3 , pp. 82-90
    • Cerimele, M.M.1    Pistella, F.2    Succi, S.3
  • 59
    • 0000736233 scopus 로고
    • First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond
    • Chelikowsky, James R., and Louie, Steven G. 1984. First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: application to diamond. Phys. Rev. B, 29(6), 3470–3481.
    • (1984) Phys. Rev. B , vol.29 , Issue.6 , pp. 3470-3481
    • Chelikowsky, J.R.1    Louie, S.G.2
  • 60
    • 3843133047 scopus 로고
    • Finite-difference-pseudopotential method: Electronic structure calculations without a basis
    • Chelikowsky, J. R., Troullier, N., and Saad, Y. 1994. Finite-difference-pseudopotential method: electronic structure calculations without a basis. Phys. Rev. Lett., 72(8), 1240–1243.
    • (1994) Phys. Rev. Lett , vol.72 , Issue.8 , pp. 1240-1243
    • Chelikowsky, J.R.1    Troullier, N.2    Saad, Y.3
  • 61
    • 0001360121 scopus 로고
    • Higher-order finite-difference pseudopotential method: An application to diatomicmolecule
    • Chelikowsky, J. R., Troullier, N., Wu, K., and Saad, Y. 1994. Higher-order finite-difference pseudopotential method: an application to diatomicmolecules. Phys. Rev. B, 50(16), 11 355–11 364.
    • (1994) Phys. Rev. B , vol.50 , Issue.16 , pp. 355-411
    • Chelikowsky, J.R.1    Troullier, N.2    Wu, K.3    Saad, Y.4
  • 63
    • 0001982674 scopus 로고
    • Analysis of a complex absorbing barrier
    • Child, M. S. 1991. Analysis of a complex absorbing barrier. Molecular Phys., 72(1), 89–93.
    • (1991) Molecular Phys , vol.72 , Issue.1 , pp. 89-93
    • Child, M.S.1
  • 64
    • 0039502533 scopus 로고    scopus 로고
    • Symplectic integrators from composite operator factorizations
    • Chin, Siu A. 1997. Symplectic integrators from composite operator factorizations. Phys. Lett. A, 226(6), 344–348.
    • (1997) Phys. Lett. A , vol.226 , Issue.6 , pp. 344-348
    • Chin, S.A.1
  • 65
    • 0035672155 scopus 로고    scopus 로고
    • Time-dependent density-functional theory for molecular processes in strong fields: Study of multiphoton processes and dynamical response of individual valence electrons of n2 in intense laser fields
    • Chu, Xi, and Chu, Shih-I. 2001. Time-dependent density-functional theory for molecular processes in strong fields: study of multiphoton processes and dynamical response of individual valence electrons of N2 in intense laser fields. Phys. Rev. A, 64(6), 063 404.
    • (2001) Phys. Rev. A , vol.64 , Issue.6 , pp. 063
    • Chu, X.1    Chu, S.-I.2
  • 66
    • 1542776405 scopus 로고
    • Theories of optical rotatory power
    • Condon, E.U. 1937. Theories of optical rotatory power. Rev. Mod. Phys., 9(4), 432–457.
    • (1937) Rev. Mod. Phys , vol.9 , Issue.4 , pp. 432-457
    • Condon, E.U.1
  • 67
    • 4243547209 scopus 로고    scopus 로고
    • Bosons in anisotropic traps: Ground state and vortices
    • Dalfovo, F., and Stringari, S. 1996. Bosons in anisotropic traps: ground state and vortices. Phys. Rev. A, 53(4), 2477–2485.
    • (1996) Phys. Rev. A , vol.53 , Issue.4 , pp. 2477-2485
    • Dalfovo, F.1    Stringari, S.2
  • 68
    • 0033246313 scopus 로고    scopus 로고
    • Theory of bose–einstein condensation in trapped gases
    • Dalfovo, F., Giorgini, S., Pitaevskii, L. P., and Stringari, S. 1999. Theory of Bose–Einstein condensation in trapped gases. Rev. Mod. Phys., 71(3), 463–512.
    • (1999) Rev. Mod. Phys , vol.71 , Issue.3 , pp. 463-512
    • Dalfovo, F.1    Giorgini, S.2    Pitaevskii, L.P.3    Stringari, S.4
  • 70
    • 5344230920 scopus 로고
    • Note. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
    • Davidson, E. R., 1975. Note. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices. J. Comp. Phys., 17, 87–94.
    • (1975) J. Comp. Phys , vol.17 , pp. 87-94
    • Davidson, E.R.1
  • 71
    • 0000350665 scopus 로고
    • Ground-state correlation energies for two- to ten-electron atomic ions
    • Davidson, E. R., Hagstrom, S. A., Chakravorty, S. J., Umar, V. M., and Fischer, C. F. 1991. Ground-state correlation energies for two- to ten-electron atomic ions. Phys. Rev. A, 44(11), 7071–7083.
    • (1991) Phys. Rev. A , vol.44 , Issue.11 , pp. 7071-7083
    • Davidson, E.R.1    Hagstrom, S.A.2    Chakravorty, S.J.3    Umar, V.M.4    Fischer, C.F.5
  • 73
    • 0034319689 scopus 로고    scopus 로고
    • From molecules to solids with the dmol3 approach
    • Delley, B. 2000. From molecules to solids with the DMol3 approach. J. Chem. Phys., 113(18), 7756–7764.
    • (2000) J. Chem. Phys , vol.113 , Issue.18 , pp. 7756-7764
    • Delley, B.1
  • 75
    • 0035135946 scopus 로고    scopus 로고
    • Electron transport through single molecules: Scattering treatment using density functional and green function theories
    • Derosa, P.A., and Seminario, J.M. 2001. Electron transport through single molecules: scattering treatment using density functional and green function theories. J. Phys. Chem. B, 105(2), 471–481.
    • (2001) J. Phys. Chem. B , vol.105 , Issue.2 , pp. 471-481
    • Derosa, P.A.1    Seminario, J.M.2
  • 76
    • 0000683658 scopus 로고
    • Adaptive riemannian metric for all-electron calculations
    • Devenyi, A., Cho, K., Arias, T. A., and Joannopoulos, J.D. 1994. Adaptive Riemannian metric for all-electron calculations. Phys. Rev. B, 49(19), 13 373–13 376.
    • (1994) Phys. Rev. B , vol.49 , Issue.19 , pp. 373-413
    • Devenyi, A.1    Cho, K.2    Arias, T.A.3    Joannopoulos, J.D.4
  • 77
    • 0000172830 scopus 로고
    • Density-functional theory for time-dependent systems
    • Dhara, Asish K., and Ghosh, Swapan K. 1987. Density-functional theory for time-dependent systems. Phys. Rev. A, 35(1), 442–444.
    • (1987) Phys. Rev. A , vol.35 , Issue.1 , pp. 442-444
    • Dhara, A.K.1    Ghosh, S.K.2
  • 79
    • 0346246276 scopus 로고    scopus 로고
    • First-principles calculation of transport properties of a molecular device
    • Di Ventra, M., Pantelides, S.T., and Lang, N.D. 2000. First-principles calculation of transport properties of a molecular device. Phys. Rev. Lett., 84(5), 979–982.
    • (2000) Phys. Rev. Lett , vol.84 , Issue.5 , pp. 979-982
    • Di Ventra, M.1    Pantelides, S.T.2    Lang, N.D.3
  • 80
    • 0001308050 scopus 로고    scopus 로고
    • Approximate solutions of the nonlinear schrödinger equation for ground and excited states of bose–einstein condensates
    • Dodd, R. J. 1996. Approximate solutions of the nonlinear Schrödinger equation for ground and excited states of Bose–Einstein condensates. J. Res. Nat. Inst. Stand. Technol., 101(4), 545–552.
    • (1996) J. Res. Nat. Inst. Stand. Technol , vol.101 , Issue.4 , pp. 545-552
    • Dodd, R.J.1
  • 81
    • 0012324693 scopus 로고    scopus 로고
    • Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods
    • Doltsinis, Nikos L., and Sprik, Michiel 2000. Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods. Chem. Phys. Lett., 330(5–6), 563–569.
    • (2000) Chem. Phys. Lett , vol.330 , Issue.5-6 , pp. 563-569
    • Doltsinis, N.L.1    Sprik, M.2
  • 82
    • 4244077496 scopus 로고
    • Energies and relativistic corrections for the rydberg states of helium: Variational results and asymptotic analysis
    • Drake, G.W.F., and Yan, Zong-Chao 1992. Energies and relativistic corrections for the Rydberg states of helium: Variational results and asymptotic analysis. Phys. Rev. A, 46(5), 2378–2409.
    • (1992) Phys. Rev. A , vol.46 , Issue.5 , pp. 2378-2409
    • Drake, G.1    Yan, Z.-C.2
  • 83
    • 4243779945 scopus 로고    scopus 로고
    • Asymptotic solutions to the gross–pitaevskii gain equation: Growth of a bose–einstein condensate
    • Drummond, P.D., and Kheruntsyan, K.V. 2000. Asymptotic solutions to the Gross–Pitaevskii gain equation: growth of a Bose–Einstein condensate. Phys. Rev. A, 63(1), 013605.
    • (2000) Phys. Rev. A , vol.63 , Issue.1
    • Drummond, P.D.1    Kheruntsyan, K.V.2
  • 84
    • 0001642649 scopus 로고
    • Numerical solution of the nonlinear schrödinger equation for small samples of trapped neutral atoms
    • Edwards, Mark, and Burnett, K. 1995. Numerical solution of the nonlinear Schrödinger equation for small samples of trapped neutral atoms. Phys. Rev. A, 51(2), 1382–1386.
    • (1995) Phys. Rev. A , vol.51 , Issue.2 , pp. 1382-1386
    • Edwards, M.1    Burnett, K.2
  • 85
    • 0344717984 scopus 로고    scopus 로고
    • Crossover from fermi liquid to wigner molecule behavior in quantum dots
    • Egger, R., Häusler, W., Mak, C. H., and Grabert, H. 1999. Crossover from Fermi liquid to Wigner molecule behavior in quantum dots. Phys. Rev. Lett., 82(16), 3320–3323.
    • (1999) Phys. Rev. Lett , vol.82 , Issue.16 , pp. 3320-3323
    • Egger, R.1    Häusler, W.2    Mak, C.H.3    Grabert, H.4
  • 86
    • 1542779956 scopus 로고    scopus 로고
    • Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
    • Elstner, M., Porezag, D., Jungnickel, G., et al.1998. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys. Rev. B, 58(11), 7260–7268.
    • (1998) Phys. Rev. B , vol.58 , Issue.11 , pp. 7260-7268
    • Elstner, M.1    Porezag, D.2    Jungnickel, G.3
  • 87
    • 0000139628 scopus 로고    scopus 로고
    • Models of electron transport through organic molecular monolayers self-assembled on nanoscale metallic contacts
    • Emberly, Eldon G., and Kirczenow, George. 2001. Models of electron transport through organic molecular monolayers self-assembled on nanoscale metallic contacts. Phys. Rev. B, 64(23), 235 412.
    • (2001) Phys. Rev. B , vol.64 , Issue.23 , pp. 235
    • Emberly, E.G.1    Kirczenow, G.2
  • 88
    • 33344472760 scopus 로고    scopus 로고
    • Ab initio tight-binding lmto method for nonequilibrium electron transport in nanosystems
    • Faleev, S.V., Léonard, F., Stewart, D. A., and van Schilfgaarde, M. 2005. Ab initio tight-binding LMTO method for nonequilibrium electron transport in nanosystems. Phys. Rev. B, 71(19), 195 422.
    • (2005) Phys. Rev. B , vol.71 , Issue.19 , pp. 195
    • Faleev, S.V.1    Léonard, F.2    Stewart, D.A.3    Van Schilfgaarde, M.4
  • 89
    • 36749104477 scopus 로고
    • Solution of the schrödinger equation by a spectral method ii: Vibrational energy levels of triatomic molecules
    • Feit, M.D., and Fleck, J.A., Jr. 1983. Solution of the Schrödinger equation by a spectral method II: vibrational energy levels of triatomic molecules. J. Chem. Phys., 78(1), 301–308.
    • (1983) J. Chem. Phys , vol.78 , Issue.1 , pp. 301-308
    • Feit, M.D.1    Fleck, J.A.2
  • 90
    • 0042973847 scopus 로고
    • Solution of the schrödinger equation by a spectral method
    • Feit, M.D., J. A. Fleck, Jr., and Steiger, A. 1982. Solution of the Schrödinger equation by a spectral method. J. Comput. Phys., 47(3), 412–433.
    • (1982) J. Comput. Phys , vol.47 , Issue.3 , pp. 412-433
    • Feit, M.D.1    Fleck, J.A.2    Steiger, A.3
  • 91
    • 5344261954 scopus 로고    scopus 로고
    • Ground state and excited states of a confined condensed bose gas
    • Fetter, Alexander L. 1996. Ground state and excited states of a confined condensed Bose gas. Phys. Rev. A, 53(6), 4245–4249.
    • (1996) Phys. Rev. A , vol.53 , Issue.6 , pp. 4245-4249
    • Fetter, A.L.1
  • 92
    • 0000749144 scopus 로고    scopus 로고
    • Multiconfiguration wave functions for quantum monte carlo calculations of first-row diatomic molecules
    • Filippi, Claudia, and Umrigar, C. J. 1996. Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules. J. Chem. Phys., 105(1), 213–226.
    • (1996) J. Chem. Phys , vol.105 , Issue.1 , pp. 213-226
    • Filippi, C.1    Umrigar, C.J.2
  • 94
    • 24444442070 scopus 로고
    • Tight-binding models and density-functional theory
    • Foulkes, W. Matthew C., and Haydock, Roger 1989. Tight-binding models and density-functional theory. Phys. Rev. B, 39(17), 12 520–12 536.
    • (1989) Phys. Rev. B , vol.39 , Issue.17 , pp. 520-612
    • Foulkes, W.M.C.1    Haydock, R.2
  • 95
    • 34548060571 scopus 로고    scopus 로고
    • Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model
    • Frediani, L., Rinkevicius, Z., and Ågren, H. 2005. Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model. J. Chem. Phys., 122(24), 244 104.
    • (2005) J. Chem. Phys , vol.122 , Issue.24 , pp. 244
    • Frediani, L.1    Rinkevicius, Z.2    Ågren, H.3
  • 97
    • 20744449792 scopus 로고    scopus 로고
    • The design and implementation of fftw3
    • Special issue on program generation, optimization, and platform adaptation
    • Frigo, Matteo, and Johnson, Steven G. 2005. The design and implementation of FFTW3. Proc. IEEE, 93(2), 216–231. Special issue on program generation, optimization, and platform adaptation.
    • (2005) Proc. IEEE , vol.93 , Issue.2 , pp. 216-231
    • Frigo, M.1    Johnson, S.G.2
  • 98
    • 0001145752 scopus 로고
    • One-photon annihilation in the ps−ion and the angular (E−, e−) correlation in two-electron ions
    • Frolov, Alexei M., and Smith, Vedene H. 1994. One-photon annihilation in the Ps−ion and the angular (e−, e−) correlation in two-electron ions. Phys. Rev. A, 49(5), 3580–3585.
    • (1994) Phys. Rev. A , vol.49 , Issue.5 , pp. 3580-3585
    • Frolov, A.M.1    Smith, V.H.2
  • 99
    • 0033148229 scopus 로고    scopus 로고
    • Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
    • Fuchs, Martin, and Scheffler, Matthias 1999. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Comp. Phys. Commun., 119(1), 67–98.
    • (1999) Comp. Phys. Commun , vol.119 , Issue.1 , pp. 67-98
    • Fuchs, M.1    Scheffler, M.2
  • 100
    • 0037826934 scopus 로고    scopus 로고
    • First-principles treatments of electron transport properties for nanoscale junctions
    • Fujimoto, Yoshitaka, and Hirose, Kikuji 2003. First-principles treatments of electron transport properties for nanoscale junctions. Phys. Rev. B, 67(19), 195 315.
    • (2003) Phys. Rev. B , vol.67 , Issue.19 , pp. 195
    • Fujimoto, Y.1    Hirose, K.2
  • 101
    • 0001366320 scopus 로고    scopus 로고
    • Many-electron ground states in anisotropic parabolic quantum dots
    • Fujito, M., Natori, A., and Yasunaga, H. 1996. Many-electron ground states in anisotropic parabolic quantum dots. Phys. Rev. B, 53(15), 9952–9958.
    • (1996) Phys. Rev. B , vol.53 , Issue.15 , pp. 9952-9958
    • Fujito, M.1    Natori, A.2    Yasunaga, H.3
  • 102
    • 0036848805 scopus 로고    scopus 로고
    • The fourier transform coulomb method: Efficient and accurate calculation of the coulomb operator in a gaussian basis
    • Füsti-Molnár, László, and Pulay, Peter 2002. The Fourier transform Coulomb method: efficient and accurate calculation of the Coulomb operator in a Gaussian basis. J. Chem. Phys., 117(17), 7827–7835.
    • (2002) J. Chem. Phys , vol.117 , Issue.17 , pp. 7827-7835
    • Füsti-Molnár, L.1    Pulay, P.2
  • 104
    • 0033246389 scopus 로고    scopus 로고
    • Linear scaling electronic structure methods
    • Goedecker, Stefan 1999. Linear scaling electronic structure methods. Rev. Mod. Phys., 71(4), 1085–1123.
    • (1999) Rev. Mod. Phys , vol.71 , Issue.4 , pp. 1085-1123
    • Goedecker, S.1
  • 106
    • 0000223746 scopus 로고
    • Calculation of gauss quadrature rules
    • addendum, ibid., 23(106, loose microfiche suppl.), A1–A10
    • Golub, Gene H., and Welsch, John H. 1969. Calculation of Gauss quadrature rules. Math. Comp. 23, 221–230; addendum, 23(106, loose microfiche suppl.), A1–A10.
    • (1969) Math. Comp , vol.23 , pp. 221-230
    • Golub, G.H.1    Welsch, J.H.2
  • 107
    • 3342914252 scopus 로고
    • Density–polarization functional theory of the response of a periodic insulating solid to an electric field
    • Gonze, X., Ghosez, Ph., and Godby, R.W. 1995. Density–polarization functional theory of the response of a periodic insulating solid to an electric field. Phys. Rev. Lett., 74(20), 4035–4038.
    • (1995) Phys. Rev. Lett , vol.74 , Issue.20 , pp. 4035-4038
    • Gonze, X.1    Ghosez, P.H.2    Godby, R.W.3
  • 108
    • 0036827661 scopus 로고    scopus 로고
    • First-principles computation of material properties: The abinit software project
    • Gonze, X., Beuken, J. M., Caracas, R., et al.2002. First-principles computation of material properties: the ABINIT software project. Comput. Mat. Sci., 25(3), 478–492.
    • (2002) Comput. Mat. Sci , vol.25 , Issue.3 , pp. 478-492
    • Gonze, X.1    Beuken, J.M.2    Caracas, R.3
  • 110
    • 3042774866 scopus 로고    scopus 로고
    • Density-functional theory for excited states
    • Görling, Andreas 1996. Density-functional theory for excited states. Phys. Rev. A, 54(5), 3912–3915.
    • (1996) Phys. Rev. A , vol.54 , Issue.5 , pp. 3912-3915
    • Görling, A.1
  • 111
    • 0001086885 scopus 로고    scopus 로고
    • Distribution functions and current–current correlations in normal-metal–superconductor heterostructures
    • Gramespacher, Thomas, and Büttiker, Markus 2000. Distribution functions and current–current correlations in normal-metal–superconductor heterostructures. Phys. Rev. B, 61(12), 8125–8132.
    • (2000) Phys. Rev. B , vol.61 , Issue.12 , pp. 8125-8132
    • Gramespacher, T.1    Büttiker, M.2
  • 112
    • 0000398930 scopus 로고
    • Atomic photoionization in a strong magnetic field
    • Greene, Chris H. 1983. Atomic photoionization in a strong magnetic field. Phys. Rev. A, 28(4), 2209–2216.
    • (1983) Phys. Rev. A , vol.28 , Issue.4 , pp. 2209-2216
    • Greene, C.H.1
  • 115
    • 33645944934 scopus 로고
    • Local density-functional theory of frequency dependent linear response
    • Gross, E. K.U., and Kohn, Walter 1985. Local density-functional theory of frequency dependent linear response. Phys. Rev. Lett., 55(26), 2850–2852.
    • (1985) Phys. Rev. Lett , vol.55 , Issue.26 , pp. 2850-2852
    • Gross, E.1    Kohn, W.2
  • 116
    • 4244217973 scopus 로고
    • Electronic-structure calculations in adaptive coordinates
    • Gygi, F. 1993. Electronic-structure calculations in adaptive coordinates. Phys. Rev. B, 48(16), 11 692–11 700.
    • (1993) Phys. Rev. B , vol.48 , Issue.16 , pp. 692-711
    • Gygi, F.1
  • 117
    • 0000812184 scopus 로고
    • Ab initio molecular dynamics in adaptive coordinates
    • Gygi, François 1995. Ab initio molecular dynamics in adaptive coordinates. Phys. Rev. B, 51(16), 11 190–11 193.
    • (1995) Phys. Rev. B , vol.51 , Issue.16 , pp. 190-211
    • Gygi, F.1
  • 118
    • 0000544586 scopus 로고
    • Real-space adaptive-coordinate electronic-structure calculations
    • Gygi, François, and Galli, Giulia 1995. Real-space adaptive-coordinate electronic-structure calculations. Phys. Rev. B, 52(4), R2229–R2232.
    • (1995) Phys. Rev. B , vol.52 , Issue.4 , pp. R2229-R2232
    • Gygi, F.1    Galli, G.2
  • 120
    • 0037443643 scopus 로고    scopus 로고
    • Comparison of the imaginary and complex absorbing potentials using multistep potential method
    • Halasz, G. J., and Vibok, A. 2003. Comparison of the imaginary and complex absorbing potentials using multistep potential method. Int. J. Quantum Chem., 92(2), 168–173.
    • (2003) Int. J. Quantum Chem , vol.92 , Issue.2 , pp. 168-173
    • Halasz, G.J.1    Vibok, A.2
  • 121
    • 36149019405 scopus 로고
    • Energy bands in periodic lattices – green’s function method
    • Ham, F. S., and Segall, B. 1961. Energy bands in periodic lattices – Green’s function method. Phys. Rev., 124(6), 1786–1796.
    • (1961) Phys. Rev , vol.124 , Issue.6 , pp. 1786-1796
    • Ham, F.S.1    Segall, B.2
  • 122
    • 4243455842 scopus 로고
    • Application of adaptive curvilinear coordinates to the electronic structure of solids
    • Hamann, D. R. 1995a. Application of adaptive curvilinear coordinates to the electronic structure of solids. Phys. Rev. B, 51(11), 7337–7340.
    • (1995) Phys. Rev. B , vol.51 , Issue.11 , pp. 7337-7340
    • Hamann, D.R.1
  • 123
    • 26744455565 scopus 로고
    • Band structure in adaptive curvilinear coordinates
    • Hamann, D. R. 1995b. Band structure in adaptive curvilinear coordinates. Phys. Rev. B, 51(15), 9508–9514.
    • (1995) Phys. Rev. B , vol.51 , Issue.15 , pp. 9508-9514
    • Hamann, D.R.1
  • 124
    • 0000636165 scopus 로고    scopus 로고
    • Generalized-gradient functionals in adaptive curvilinear coordinates
    • Hamann, D. R. 1996. Generalized-gradient functionals in adaptive curvilinear coordinates. Phys. Rev. B, 54(3), 1568–1574.
    • (1996) Phys. Rev. B , vol.54 , Issue.3 , pp. 1568-1574
    • Hamann, D.R.1
  • 125
    • 0035099429 scopus 로고    scopus 로고
    • Comparison of global and local adaptive coordinates for density-functional calculations
    • Hamann, D. R. 2001. Comparison of global and local adaptive coordinates for density-functional calculations. Phys. Rev. B, 63(7), 075 107.
    • (2001) Phys. Rev. B , vol.63 , Issue.7 , pp. 075
    • Hamann, D.R.1
  • 126
    • 0001668244 scopus 로고
    • Applications of the split-step fourier method to the numerical solution of nonlinear and variable coefficient wave equations
    • Hardin, R.H., and Tappert, F.D. 1973. Applications of the split-step Fourier method to the numerical solution of nonlinear and variable coefficient wave equations. SIAM Rev., 15(423), 0–021.
    • (1973) SIAM Rev , vol.15 , Issue.423 , pp. 01-021
    • Hardin, R.H.1    Tappert, F.D.2
  • 127
    • 0001498721 scopus 로고    scopus 로고
    • Many-body wave function for a quantum dot in a weak magnetic field
    • Harju, A., Sverdlov, V. A., Nieminen, R. M., and Halonen, V. 1999. Many-body wave function for a quantum dot in a weak magnetic field. Phys. Rev. B, 59(8), 5622–5626.
    • (1999) Phys. Rev. B , vol.59 , Issue.8 , pp. 5622-5626
    • Harju, A.1    Sverdlov, V.A.2    Nieminen, R.M.3    Halonen, V.4
  • 128
    • 0000780089 scopus 로고
    • Simplified method for calculating the energy of weakly interacting fragments
    • Harris, J. 1985. Simplified method for calculating the energy of weakly interacting fragments. Phys. Rev. B, 31(4), 1770–1779.
    • (1985) Phys. Rev. B , vol.31 , Issue.4 , pp. 1770-1779
    • Harris, J.1
  • 129
    • 0037104330 scopus 로고    scopus 로고
    • Conductance oscillations in metallic nanocontacts
    • Havu, P., Torsti, T., Puska, M. J., and Nieminen, R. M. 2002. Conductance oscillations in metallic nanocontacts. Phys. Rev. B, 66(7), 075401.
    • (2002) Phys. Rev. B , vol.66 , Issue.7 , pp. 075401
    • Havu, P.1    Torsti, T.2    Puska, M.J.3    Nieminen, R.M.4
  • 130
    • 0001347061 scopus 로고
    • Single-electron capacitance spectroscopy of few-electron artificial atoms in a magnetic field: Theory and experiment
    • Hawrylak, Pawel 1993. Single-electron capacitance spectroscopy of few-electron artificial atoms in a magnetic field: theory and experiment. Phys. Rev. Lett., 71(20), 3347–3350.
    • (1993) Phys. Rev. Lett , vol.71 , Issue.20 , pp. 3347-3350
    • Hawrylak, P.1
  • 131
    • 0027167167 scopus 로고
    • Magnetoluminescence from correlated electrons in quantum dots
    • Hawrylak, Pawel, and Pfannkuche, Daniela 1993. Magnetoluminescence from correlated electrons in quantum dots. Phys. Rev. Lett., 70(4), 485–488.
    • (1993) Phys. Rev. Lett , vol.70 , Issue.4 , pp. 485-488
    • Hawrylak, P.1    Pfannkuche, D.2
  • 132
    • 0000603433 scopus 로고
    • Stabilization method of calculating resonance energies: Model problem
    • Hazi, Andrew U., and Taylor, Howard S. 1970. Stabilization method of calculating resonance energies: model problem. Phys. Rev. A, 1(4), 1109–1120.
    • (1970) Phys. Rev. A , vol.1 , Issue.4 , pp. 1109-1120
    • Hazi, A.U.1    Taylor, H.S.2
  • 133
    • 11744283687 scopus 로고
    • Self-consistent molecular-orbital methods. I. use of gaussian expansions of slater-type atomic orbitals
    • Hehre, W. J., Stewart, R.F., and Pople, J. A. 1969. Self-consistent molecular-orbital methods. I. Use of Gaussian expansions of Slater-type atomic orbitals. J. Chem. Phys., 51(6), 2657–2664.
    • (1969) J. Chem. Phys , vol.51 , Issue.6 , pp. 2657-2664
    • Hehre, W.J.1    Stewart, R.F.2    Pople, J.A.3
  • 134
    • 0034899553 scopus 로고    scopus 로고
    • Multigrid method for electronic structure calculations
    • Heiskanen, M., Torsti, T., Puska, M. J., and Nieminen, R. M. 2001. Multigrid method for electronic structure calculations. Phys. Rev. B, 63(24), 245 106.
    • (2001) Phys. Rev. B , vol.63 , Issue.24 , pp. 245
    • Heiskanen, M.1    Torsti, T.2    Puska, M.J.3    Nieminen, R.M.4
  • 135
    • 23944514543 scopus 로고
    • Time-dependent approach to semiclassical dynamics
    • Heller, Eric J. 1975. Time-dependent approach to semiclassical dynamics. J. Chem. Phys., 62(4), 1544–1555.
    • (1975) J. Chem. Phys , vol.62 , Issue.4 , pp. 1544-1555
    • Heller, E.J.1
  • 136
    • 67349285351 scopus 로고    scopus 로고
    • Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with onetep
    • Hine, N.D.M., Haynes, P.D., Mostofi, A.A., Skylaris, C.-K., and Payne, M.C. 2009. Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP. Comp. Phys. Commun., 180(7), 1041–1053.
    • (2009) Comp. Phys. Commun , vol.180 , Issue.7 , pp. 1041-1053
    • Hine, N.1    Haynes, P.D.2    Mostofi, A.A.3    Skylaris, C.-K.4    Payne, M.C.5
  • 137
    • 0001260561 scopus 로고    scopus 로고
    • Time-dependent density functional theory within the tamm–dancoff approximation
    • Hirata, So, and Head-Gordon, Martin 1999. Time-dependent density functional theory within the Tamm–Dancoff approximation. Chem. Phys. Lett., 314(3–4), 291–299.
    • (1999) Chem. Phys. Lett , vol.314 , Issue.3-4 , pp. 291-299
    • Hirata, S.1    Head-Gordon, M.2
  • 139
    • 0001497051 scopus 로고    scopus 로고
    • Spin-density-functional theory of circular and elliptical quantum dots
    • Hirose, Kenji, and Wingreen, Ned S. 1999. Spin-density-functional theory of circular and elliptical quantum dots. Phys. Rev. B, 59(7), 4604–4607.
    • (1999) Phys. Rev. B , vol.59 , Issue.7 , pp. 4604-4607
    • Hirose, K.1    Wingreen, N.S.2
  • 140
    • 0000766589 scopus 로고
    • Discrete hubbard–stratonovich transformation for fermion lattice models
    • Hirsch, J. E. 1983. Discrete Hubbard–Stratonovich transformation for fermion lattice models. Phys. Rev. B, 28(7), 4059–4061.
    • (1983) Phys. Rev. B , vol.28 , Issue.7 , pp. 4059-4061
    • Hirsch, J.E.1
  • 141
    • 33749028432 scopus 로고
    • Two-dimensional hubbard model: Numerical simulation study
    • Hirsch, J. E. 1985. Two-dimensional Hubbard model: numerical simulation study. Phys. Rev. B, 31(7), 4403–4419.
    • (1985) Phys. Rev. B , vol.31 , Issue.7 , pp. 4403-4419
    • Hirsch, J.E.1
  • 142
    • 0000435204 scopus 로고
    • Dielectric matrix scheme for fast convergence in self-consistent electronic-structure calculations
    • Ho, Kai-Ming, Ihm, J., and Joannopoulos, J.D. 1982. Dielectric matrix scheme for fast convergence in self-consistent electronic-structure calculations. Phys. Rev. B, 25(6), 4260–4262.
    • (1982) Phys. Rev. B , vol.25 , Issue.6 , pp. 4260-4262
    • Ho, K.-M.1    Ihm, J.2    Joannopoulos, J.D.3
  • 143
    • 5344257855 scopus 로고
    • Variational calculation of ground-state energy of positronium negative ions
    • Ho, Y.K. 1993. Variational calculation of ground-state energy of positronium negative ions. Phys. Rev. A, 48(6), 4780–4783.
    • (1993) Phys. Rev. A , vol.48 , Issue.6 , pp. 4780-4783
    • Ho, Y.K.1
  • 145
    • 36449000759 scopus 로고
    • Further analysis of solutions to the time-independent wave packet equations for quantum dynamics: General initial wave packets
    • Hoffman, D. K., Huang, Y., Zhu, W., and Kouri, D. J. 1994. Further analysis of solutions to the time-independent wave packet equations for quantum dynamics: general initial wave packets. J. Chem. Phys., 101, 1242.
    • (1994) J. Chem. Phys , vol.101 , pp. 1242
    • Hoffman, D.K.1    Huang, Y.2    Zhu, W.3    Kouri, D.J.4
  • 146
    • 0346927956 scopus 로고
    • An extended hückel theory. I. hydrocarbons
    • Hoffmann, Roald 1963. An extended Hückel theory. I. Hydrocarbons. J. Chem. Phys., 39(6), 1397–1412.
    • (1963) J. Chem. Phys , vol.39 , Issue.6 , pp. 1397-1412
    • Hoffmann, R.1
  • 147
    • 0039812946 scopus 로고
    • Boron hydrides: Lcao–mo and resonance studies
    • Hoffmann, Roald, and Lipscomb, William N. 1962a. Boron hydrides: LCAO–MO and resonance studies. J. Chem. Phys., 37(12), 2872–2883.
    • (1962) J. Chem. Phys , vol.37 , Issue.12 , pp. 2872-2883
    • Hoffmann, R.1    Lipscomb, W.N.2
  • 148
    • 0040405416 scopus 로고
    • Theory of polyhedral molecules. I. physical factorizations of the secular equation
    • Hoffmann, Roald, and Lipscomb, William N. 1962b. Theory of polyhedral molecules. I. Physical factorizations of the secular equation. J. Chem. Phys., 36(8), 2179–2189.
    • (1962) J. Chem. Phys , vol.36 , Issue.8 , pp. 2179-2189
    • Hoffmann, R.1    Lipscomb, W.N.2
  • 149
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P., and Kohn, W. 1964. Inhomogeneous electron gas. Phys. Rev., 136(3B), B864–B871.
    • (1964) Phys. Rev , vol.136 , Issue.3 B , pp. B864-B871
    • Hohenberg, P.1    Kohn, W.2
  • 150
    • 0001538909 scopus 로고
    • Canonical dynamics: Equilibrium phase-space distributions
    • Hoover, William G
    • Hoover, William G. 1985. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A, 31(3), 1695–1697.
    • (1985) Phys. Rev. A , vol.31 , Issue.3 , pp. 1695-1697
  • 151
    • 0000312161 scopus 로고    scopus 로고
    • Interference of two condensates
    • Hoston, William, and You, L. 1996. Interference of two condensates. Phys. Rev. A, 53(6), 4254–4256.
    • (1996) Phys. Rev. A , vol.53 , Issue.6 , pp. 4254-4256
    • Hoston, W.1    You, L.2
  • 152
    • 34547898456 scopus 로고    scopus 로고
    • Nonadiabatic couplings from time-dependent density functional theory: Formulation in the casida formalism and practical scheme within modified linear response
    • Hu, Chunping, Hirai, Hirotoshi, and Sugino, Osamu 2007. Nonadiabatic couplings from time-dependent density functional theory: formulation in the Casida formalism and practical scheme within modified linear response. J. Chem. Phys., 127(6), 064 103.
    • (2007) J. Chem. Phys , vol.127 , Issue.6 , pp. 064
    • Hu, C.1    Hirai, H.2    Sugino, O.3
  • 153
    • 33645608533 scopus 로고
    • Momentum-space formalism for the total energy of solids
    • Ihm, J., Zunger, A., and Cohen, M. L. 1979. Momentum-space formalism for the total energy of solids. J. Phys. C: Solid State Physics, 12(21), 4409.
    • (1979) J. Phys. C: Solid State Physics , vol.12 , Issue.21 , pp. 4409
    • Ihm, J.1    Zunger, A.2    Cohen, M.L.3
  • 154
    • 0035891307 scopus 로고    scopus 로고
    • Real-space computation of dynamic hyperpolarizabilities
    • Iwata, J.-I., Yabana, K., and Bertsch, G.F. 2001. Real-space computation of dynamic hyperpolarizabilities. J. Chem. Phys., 115(19), 8773–8783.
    • (2001) J. Chem. Phys , vol.115 , Issue.19 , pp. 8773-8783
    • Iwata, J.-I.1    Yabana, K.2    Bertsch, G.F.3
  • 155
    • 0001462857 scopus 로고    scopus 로고
    • Time-dependent calculation of reactive flux employing complex absorbing potentials: General aspects and application within the multiconfiguration time-dependent hartree wave approach
    • Jäckle, A., and Meyer, H.-D. 1996. Time-dependent calculation of reactive flux employing complex absorbing potentials: general aspects and application within the multiconfiguration time-dependent Hartree wave approach. J. Chem. Phys., 105(16), 6778–6786.
    • (1996) J. Chem. Phys , vol.105 , Issue.16 , pp. 6778-6786
    • Jäckle, A.1    Meyer, H.-D.2
  • 156
    • 0011143186 scopus 로고    scopus 로고
    • Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study
    • Jamorski, Christine, Casida, Mark E., and Salahub, Dennis R. 1996. Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study. J. Chem. Phys., 104(13), 5134–5147.
    • (1996) J. Chem. Phys , vol.104 , Issue.13 , pp. 5134-5147
    • Jamorski, C.1    Casida, M.E.2    Salahub, D.R.3
  • 157
    • 29744461446 scopus 로고    scopus 로고
    • Biexcitons in the semiconductor cu2o: An explanation of the rapid decay of excitons
    • Jang, J. I., andWolfe, J. P. 2005. Biexcitons in the semiconductor Cu2O: an explanation of the rapid decay of excitons. Phys. Rev. B, 72(24), 241 201.
    • (2005) Phys. Rev. B , vol.72 , Issue.24 , pp. 241
    • Jang, J.I.1    Wolfe, J.P.2
  • 158
    • 0001315240 scopus 로고
    • Ab initio linear combination of pseudoatomic-orbital scheme for the electronic properties of semiconductors: Results for ten materials
    • Jansen, Robert W., and Sankey, Otto F. 1987. Ab initio linear combination of pseudoatomic-orbital scheme for the electronic properties of semiconductors: results for ten materials. Phys. Rev. B, 36(12), 6520–6531.
    • (1987) Phys. Rev. B , vol.36 , Issue.12 , pp. 6520-6531
    • Jansen, R.W.1    Sankey, O.F.2
  • 160
    • 0000196211 scopus 로고
    • Ab initio molecular-dynamics simulation of si clusters using the higher-order finite-difference-pseudopotential method
    • Jing, X., Troullier, N., Dean, D., et al.1994. Ab initio molecular-dynamics simulation of Si clusters using the higher-order finite-difference-pseudopotential method. Phys. Rev. B, 50(16), 12 234–12 237.
    • (1994) Phys. Rev. B , vol.50 , Issue.16 , pp. 234-312
    • Jing, X.1    Troullier, N.2    Dean, D.3
  • 161
    • 27144529889 scopus 로고    scopus 로고
    • Attosecond electron wave packet dynamics in strong laser fields
    • Johnsson, P., López-Martens, R., Kazamias, S., et al.2005. Attosecond electron wave packet dynamics in strong laser fields. Phys. Rev. Lett., 95(1), 013 001.
    • (2005) Phys. Rev. Lett , vol.95 , Issue.1 , pp. 013
    • Johnsson, P.1    López-Martens, R.2    Kazamias, S.3
  • 162
    • 0000111968 scopus 로고
    • Optical potential stabilisation method for predicting resonance levels
    • Jolicard, Georges, and Austin, Elizabeth J. 1985. Optical potential stabilisation method for predicting resonance levels. Chem. Phys. Lett., 121(1–2), 106–110.
    • (1985) Chem. Phys. Lett , vol.121 , Issue.1-2 , pp. 106-110
    • Jolicard, G.1    Austin, E.J.2
  • 163
    • 51149210200 scopus 로고
    • The density functional formalism, its applications and prospects
    • Jones, R.O., and Gunnarsson, O. 1989. The density functional formalism, its applications and prospects. Rev. Mod. Phys., 61(3), 689–746.
    • (1989) Rev. Mod. Phys , vol.61 , Issue.3 , pp. 689-746
    • Jones, R.O.1    Gunnarsson, O.2
  • 164
    • 0035251555 scopus 로고    scopus 로고
    • Structural (N, m) determination of isolated single-wall carbon nanotubes by resonant raman scattering
    • Jorio, A., Saito, R., Hafner, J.H., et al.2001. Structural (n, m) determination of isolated single-wall carbon nanotubes by resonant Raman scattering. Phys. Rev. Lett., 86(6), 1118–1121.
    • (2001) Phys. Rev. Lett , vol.86 , Issue.6 , pp. 1118-1121
    • Jorio, A.1    Saito, R.2    Hafner, J.H.3
  • 166
    • 0035894201 scopus 로고    scopus 로고
    • Numerical atomic orbitals for linear-scaling calculations
    • Junquera, J., Paz, Ó., Sánchez-Portal, D., and Artacho, E. 2001. Numerical atomic orbitals for linear-scaling calculations. Phys. Rev. B, 64(23), 235 111.
    • (2001) Phys. Rev. B , vol.64 , Issue.23 , pp. 235
    • Junquera, J.1    Paz, Ó.2    Sánchez-Portal, D.3    Artacho, E.4
  • 168
    • 63649096044 scopus 로고    scopus 로고
    • Time-dependent density-functional theory simulation for electron–ion dynamics in molecules under intense laser pulses
    • Kawashita, Y., Nakatsukasa, T., and Yabana, K. 2009. Time-dependent density-functional theory simulation for electron–ion dynamics in molecules under intense laser pulses. J. Phys.: Condensed Matter, 21(6), 064 222.
    • (2009) J. Phys.: Condensed Matter , vol.21 , Issue.6 , pp. 064
    • Kawashita, Y.1    Nakatsukasa, T.2    Yabana, K.3
  • 169
    • 19544371916 scopus 로고    scopus 로고
    • Electron transport through molecules: Self-consistent and non-self-consistent approaches
    • Ke, San-Huang, Baranger, Harold U., and Yang, Weitao 2004. Electron transport through molecules: self-consistent and non-self-consistent approaches. Phys. Rev. B, 70(8), 085 410.
    • (2004) Phys. Rev. B , vol.70 , Issue.8 , pp. 085
    • Ke, S.-H.1    Baranger, H.U.2    Yang, W.3
  • 170
    • 33646297600 scopus 로고
    • Molecular electronics: Disordered molecular wires
    • Kemp, M., Mujica, V., and Ratner, M.A. 1994. Molecular electronics: disordered molecular wires. J. Chem. Phys., 101(6), 5172–5178.
    • (1994) J. Chem. Phys , vol.101 , Issue.6 , pp. 5172-5178
    • Kemp, M.1    Mujica, V.2    Ratner, M.A.3
  • 171
    • 0034625269 scopus 로고    scopus 로고
    • High performance computational chemistry: An overview of nwchem, a distributed parallel application
    • Kendall, R. A., Apra, E., Bernholdt, D.E., et al.2000. High performance computational chemistry: an overview of NWChem, a distributed parallel application. Comp. Phys. Commun., 128(1–2), 260–283.
    • (2000) Comp. Phys. Commun , vol.128 , Issue.1-2 , pp. 260-283
    • Kendall, R.A.1    Apra, E.2    Bernholdt, D.E.3
  • 173
    • 0000322085 scopus 로고    scopus 로고
    • Monte carlo energy and variance-minimization techniques for optimizing many-body wave functions
    • Kent, P.R.C., Needs, R. J., and Rajagopal, G. 1999. Monte Carlo energy and variance-minimization techniques for optimizing many-body wave functions. Phys. Rev. B, 59(19), 12 344–12 351.
    • (1999) Phys. Rev. B , vol.59 , Issue.19 , pp. 344-412
    • Kent, P.1    Needs, R.J.2    Rajagopal, G.3
  • 174
    • 0000427141 scopus 로고
    • Efficient iteration scheme for self-consistent pseudopotential calculations
    • Kerker, G. P. 1981. Efficient iteration scheme for self-consistent pseudopotential calculations. Phys. Rev. B, 23(6), 3082–3084.
    • (1981) Phys. Rev. B , vol.23 , Issue.6 , pp. 3082-3084
    • Kerker, G.P.1
  • 175
    • 12344289075 scopus 로고    scopus 로고
    • Real-space finite-difference method for conductance calculations
    • Khomyakov, P. A., and Brocks, G. 2004. Real-space finite-difference method for conductance calculations. Phys. Rev. B, 70(19), 195 402.
    • (2004) Phys. Rev. B , vol.70 , Issue.19 , pp. 195
    • Khomyakov, P.A.1    Brocks, G.2
  • 176
    • 0000881930 scopus 로고
    • Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations
    • King-Smith, R.D., Payne, M.C., and Lin, J. S. 1991. Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations. Phys. Rev. B, 44(23), 13 063–13 066.
    • (1991) Phys. Rev. B , vol.44 , Issue.23 , pp. 063-113
    • King-Smith, R.D.1    Payne, M.C.2    Lin, J.S.3
  • 177
    • 0001161603 scopus 로고
    • Efficacious form for model pseudopotentials
    • Kleinman, Leonard, and Bylander, D. M. 1982. Efficacious form for model pseudopotentials. Phys. Rev. Lett., 48(20), 1425–1428.
    • (1982) Phys. Rev. Lett , vol.48 , Issue.20 , pp. 1425-1428
    • Kleinman, L.1    Bylander, D.M.2
  • 178
    • 0036223489 scopus 로고    scopus 로고
    • Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
    • Knyazev, A.V. 2002. Toward the optimal preconditioned eigensolver: locally optimal block preconditioned conjugate gradient method. SIAM J. Scientific Comput., 23(2), 517–541.
    • (2002) SIAM J. Scientific Comput , vol.23 , Issue.2 , pp. 517-541
    • Knyazev, A.V.1
  • 179
    • 0034664553 scopus 로고    scopus 로고
    • First-principles study of electron transport through monatomic al and na wires
    • Kobayashi, Nobuhiko, Brandbyge, Mads, and Tsukada, Masaru 2000. First-principles study of electron transport through monatomic Al and Na wires. Phys. Rev. B, 62(12), 8430–8437.
    • (2000) Phys. Rev. B , vol.62 , Issue.12 , pp. 8430-8437
    • Kobayashi, N.1    Brandbyge, M.2    Tsukada, M.3
  • 180
    • 36149016741 scopus 로고
    • Variational methods in nuclear collision problems
    • Kohn, W. 1948. Variational methods in nuclear collision problems. Phys. Rev., 74(12), 1763–1772.
    • (1948) Phys. Rev , vol.74 , Issue.12 , pp. 1763-1772
    • Kohn, W.1
  • 181
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn, W., and Sham, L. J. 1965. Self-consistent equations including exchange and correlation effects. Phys. Rev., 140(4A), A1133–A1138.
    • (1965) Phys. Rev , vol.140 , Issue.4 A , pp. A1133-A1138
    • Kohn, W.1    Sham, L.J.2
  • 183
    • 0000624992 scopus 로고    scopus 로고
    • Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals
    • Kootstra, F., de Boeij, P. L., and Snijders, J.G. 2000. Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals. J. Chem. Phys., 112(15), 6517–6531.
    • (2000) J. Chem. Phys , vol.112 , Issue.15 , pp. 6517-6531
    • Kootstra, F.1    De Boeij, P.L.2    Snijders, J.G.3
  • 184
    • 4243641483 scopus 로고    scopus 로고
    • Hund’s rules and spin density waves in quantum dots
    • Koskinen, M., Manninen, M., and Reimann, S. M. 1997. Hund’s rules and spin density waves in quantum dots. Phys. Rev. Lett., 79(7), 1389–1392.
    • (1997) Phys. Rev. Lett , vol.79 , Issue.7 , pp. 1389-1392
    • Koskinen, M.1    Manninen, M.2    Reimann, S.M.3
  • 185
    • 0342702498 scopus 로고
    • A fourier method solution for the time dependent schrödinger equation as a tool in molecular dynamics
    • Kosloff, D., and Kosloff, R. 1983. A Fourier method solution for the time dependent Schrödinger equation as a tool in molecular dynamics. J. Comp. Phys., 52(1), 35–53.
    • (1983) J. Comp. Phys , vol.52 , Issue.1 , pp. 35-53
    • Kosloff, D.1    Kosloff, R.2
  • 186
    • 1142279256 scopus 로고
    • Time-dependent quantum-mechanical methods for molecular dynamics
    • Kosloff, R. 1988. Time-dependent quantum-mechanical methods for molecular dynamics. J. Phys. Chem., 92(8), 2087–2100.
    • (1988) J. Phys. Chem , vol.92 , Issue.8 , pp. 2087-2100
    • Kosloff, R.1
  • 187
    • 0000018266 scopus 로고
    • Propagation methods for quantum molecular dynamics
    • Kosloff, R. 1994. Propagation methods for quantum molecular dynamics. Ann. Rev. Phys. Chem., 45(1), 145–178.
    • (1994) Ann. Rev. Phys. Chem , vol.45 , Issue.1 , pp. 145-178
    • Kosloff, R.1
  • 188
    • 0342778181 scopus 로고
    • Absorbing boundaries for wave propagation problems
    • Kosloff, R., and Kosloff, D. 1986. Absorbing boundaries for wave propagation problems. J. Comp. Phys., 63(2), 363–376.
    • (1986) J. Comp. Phys , vol.63 , Issue.2 , pp. 363-376
    • Kosloff, R.1    Kosloff, D.2
  • 189
    • 0001508834 scopus 로고
    • Role of biexcitons in the stimulated emission of wide-gap ii–vi quantum wells
    • Kreller, F., Lowisch, M., Puls, J., and Henneberger, F. 1995. Role of biexcitons in the stimulated emission of wide-Gap II–VI quantum wells. Phys. Rev. Lett., 75(12), 2420–2423.
    • (1995) Phys. Rev. Lett , vol.75 , Issue.12 , pp. 2420-2423
    • Kreller, F.1    Lowisch, M.2    Puls, J.3    Henneberger, F.4
  • 190
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio totalenergy calculations using a plane-wave basis set
    • Kresse, G., and Furthmüller, J. 1996. Efficient iterative schemes for ab initio totalenergy calculations using a plane-wave basis set. Phys. Rev. B, 54(16), 11 169–11 186.
    • (1996) Phys. Rev. B , vol.54 , Issue.16 , pp. 169-211
    • Kresse, G.1    Furthmüller, J.2
  • 191
    • 12844286241 scopus 로고
    • Ab initio molecular dynamics for liquid metals
    • Kresse, G., and Hafner, J. 1993. Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47(1), 558–561.
    • (1993) Phys. Rev. B , vol.47 , Issue.1 , pp. 558-561
    • Kresse, G.1    Hafner, J.2
  • 192
    • 0001244693 scopus 로고
    • Quantum mechanics of electrons in crystal lattices
    • Kronig, R. L., and Penney, W.G. 1931. Quantum mechanics of electrons in crystal lattices. Proc. Roy. Soc. London, Series A, 130(814), 499–513.
    • (1931) Proc. Roy. Soc. London, Series A , vol.130 , Issue.814 , pp. 499-513
    • Kronig, R.L.1    Penney, W.G.2
  • 193
    • 12744253667 scopus 로고    scopus 로고
    • Gamow and r-matrix approach to proton emitting nuclei
    • Kruppa, A.T., and Nazarewicz, W. 2004. Gamow and R-matrix approach to proton emitting nuclei. Phys. Rev. C, 69(5), 054 311.
    • (2004) Phys. Rev. C , vol.69 , Issue.5 , pp. 054
    • Kruppa, A.T.1    Nazarewicz, W.2
  • 194
    • 33749158817 scopus 로고    scopus 로고
    • Time-dependent quantum transport: A practical scheme using density functional theory
    • Kurth, S., Stefanucci, G., Almbladh, C.-O., Rubio, A., and Gross, E.K.U. 2005. Time-dependent quantum transport: a practical scheme using density functional theory. Phys. Rev. B, 72(3), 035 308.
    • (2005) Phys. Rev. B , vol.72 , Issue.3 , pp. 035
    • Kurth, S.1    Stefanucci, G.2    Almbladh, C.-O.3    Rubio, A.4    Gross, E.5
  • 195
    • 35949041052 scopus 로고
    • Aspects of time-dependent perturbation theory
    • Langhoff, P.W., Epstein, S.T., and Karplus, M. 1972. Aspects of time-dependent perturbation theory. Rev. Mod. Phys., 44(3), 602–644.
    • (1972) Rev. Mod. Phys , vol.44 , Issue.3 , pp. 602-644
    • Langhoff, P.W.1    Epstein, S.T.2    Karplus, M.3
  • 196
    • 0037339540 scopus 로고    scopus 로고
    • Variational r-matrix method for quantum tunneling problems
    • Le Rouzo, Hervé 2003. Variational R-matrix method for quantum tunneling problems. Amer. J. Physics, 71(3), 273–278.
    • (2003) Amer. J. Physics , vol.71 , Issue.3 , pp. 273-278
    • Le, R.1
  • 197
    • 22944438022 scopus 로고
    • Finite-volume variationalmethod: First application to direct molecular photoionization
    • Le Rouzo, H., and Raseev, G. 1984. Finite-volume variationalmethod: first application to direct molecular photoionization. Phys. Rev. A, 29(3), 1214–1223.
    • (1984) Phys. Rev. A , vol.29 , Issue.3 , pp. 1214-1223
    • Le Rouzo, H.1    Raseev, G.2
  • 198
    • 0142025381 scopus 로고    scopus 로고
    • Time-resolved double ionization with few cycle laser pulses
    • Légaré, F., Litvinyuk, I.V., Dooley, P.W., et al.2003. Time-resolved double ionization with few cycle laser pulses. Phys. Rev. Lett., 91(9), 093 002.
    • (2003) Phys. Rev. Lett , vol.91 , Issue.9 , pp. 093
    • Légaré, F.1    Litvinyuk, I.V.2    Dooley, P.W.3
  • 200
    • 35949007371 scopus 로고
    • Density-matrix electronic-structure method with linear system-size scaling
    • Li, X.-P., Nunes, R.W., and Vanderbilt, David 1993. Density-matrix electronic-structure method with linear system-size scaling. Phys. Rev. B, 47(16), 10 891–10 894.
    • (1993) Phys. Rev. B , vol.47 , Issue.16 , pp. 891-910
    • Li, X.-P.1    Nunes, R.W.2    Vanderbilt, D.3
  • 202
    • 0242608578 scopus 로고    scopus 로고
    • Ab initio molecular dynamics calculations with simple, localized, orthonormal real-space basis sets
    • Liu, Yi, Yarne, Dawn A., and Tuckerman, Mark E. 2003. Ab initio molecular dynamics calculations with simple, localized, orthonormal real-space basis sets. Phys. Rev. B, 68(12), 125 110.
    • (2003) Phys. Rev. B , vol.68 , Issue.12 , pp. 110
    • Liu, Y.1    Yarne, D.A.2    Tuckerman, M.E.3
  • 203
    • 4244098005 scopus 로고
    • Optimization of absorbing potentials
    • Macías, D., Brouard, S., and Muga, J.G. 1994. Optimization of absorbing potentials. Chem. Phys. Lett., 228(6), 672–677.
    • (1994) Chem. Phys. Lett , vol.228 , Issue.6 , pp. 672-677
    • Macías, D.1    Brouard, S.2    Muga, J.G.3
  • 204
    • 1942503171 scopus 로고    scopus 로고
    • Double excitations within time-dependent density functional theory linear response
    • Maitra, Neepa T., Zhang, Fan, Cave, Robert J., and Burke, Kieron 2004. Double excitations within time-dependent density functional theory linear response. J. Chem. Phys., 120(13), 5932–5937.
    • (2004) J. Chem. Phys , vol.120 , Issue.13 , pp. 5932-5937
    • Maitra, N.T.1    Zhang, F.2    Cave, R.J.3    Burke, K.4
  • 205
    • 33745825681 scopus 로고
    • Quantum dots in a magnetic field: Role of electron–electron interactions
    • Maksym, P.A., and Chakraborty, Tapash 1990. Quantum dots in a magnetic field: role of electron–electron interactions. Phys. Rev. Lett., 65(1), 108–111.
    • (1990) Phys. Rev. Lett , vol.65 , Issue.1 , pp. 108-111
    • Maksym, P.A.1    Chakraborty, T.2
  • 206
    • 0036904202 scopus 로고    scopus 로고
    • Derivation and reflection properties of a transmission-free absorbing potential
    • Manolopoulos, D. E. 2002. Derivation and reflection properties of a transmission-free absorbing potential. J. Chem. Phys., 117, 9552.
    • (2002) J. Chem. Phys , vol.117 , pp. 9552
    • Manolopoulos, D.E.1
  • 207
    • 0010626765 scopus 로고    scopus 로고
    • Variational finite-difference representation of the kinetic energy operator
    • Maragakis, P., Soler, José, and Kaxiras, Efthimios 2001. Variational finite-difference representation of the kinetic energy operator. Phys. Rev. B, 64(19), 193 101.
    • (2001) Phys. Rev. B , vol.64 , Issue.19 , pp. 193
    • Maragakis, P.1    Soler, J.2    Kaxiras, E.3
  • 208
    • 0942288739 scopus 로고    scopus 로고
    • Bound excitons in time-dependent density-functional theory: Optical and energy-loss spectra
    • Marini, Andrea, Del Sole, Rodolfo, and Rubio, Angel 2003. Bound excitons in time-dependent density-functional theory: optical and energy-loss spectra. Phys. Rev. Lett., 91(25), 256 402.
    • (2003) Phys. Rev. Lett , vol.91 , Issue.25 , pp. 256
    • Marini, A.1    Del Sole, R.2    Rubio, A.3
  • 209
    • 0037351976 scopus 로고    scopus 로고
    • Octopus: A first-principles tool for excited electron-ion dynamics
    • Marques, M. A. L., Castro, A., Bertsch, G.F., and Rubio, A. 2003. Octopus: a first-principles tool for excited electron-ion dynamics. Comp. Phys. Commun., 151(1), 60–78.
    • (2003) Comp. Phys. Commun , vol.151 , Issue.1 , pp. 60-78
    • Marques, M.1    Castro, A.2    Bertsch, G.F.3    Rubio, A.4
  • 210
    • 26844506572 scopus 로고
    • The fourier grid hamiltonian method for bound state eigenvalues and eigenfunctions
    • Marston, C.C., and Balint-Kurti, G.G. 1989. The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions. J. Chem. Phys., 91(6), 3571–3576.
    • (1989) J. Chem. Phys , vol.91 , Issue.6 , pp. 3571-3576
    • Marston, C.C.1    Balint-Kurti, G.G.2
  • 211
    • 0035672364 scopus 로고    scopus 로고
    • Generation and evolution of vortex–antivortex pairs in bose–einstein condensates
    • Martikainen, J.-P., Suominen, K.-A., Santos, L., Schulte, T., and Sanpera, A. 2001. Generation and evolution of vortex–antivortex pairs in Bose–Einstein condensates. Phys. Rev. A, 64(6), 063 602.
    • (2001) Phys. Rev. A , vol.64 , Issue.6 , pp. 063
    • Martikainen, J.-P.1    Suominen, K.-A.2    Santos, L.3    Schulte, T.4    Sanpera, A.5
  • 212
    • 0009485123 scopus 로고    scopus 로고
    • A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters
    • Martyna, Glenn J., and Tuckerman, Mark E. 1999. A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters. J. Chem. Phys., 110(6), 2810–2821.
    • (1999) J. Chem. Phys , vol.110 , Issue.6 , pp. 2810-2821
    • Martyna, G.J.1    Tuckerman, M.E.2
  • 214
    • 0000198915 scopus 로고    scopus 로고
    • Watching a superfluid untwist itself: Recurrence of rabi oscillations in a bose–einstein condensate
    • Matthews, M. R., Anderson, B. P., Haljan, P.C., et al.1999. Watching a superfluid untwist itself: recurrence of Rabi oscillations in a Bose–Einstein condensate. Phys. Rev. Lett., 83(17), 3358–3361.
    • (1999) Phys. Rev. Lett , vol.83 , Issue.17 , pp. 3358-3361
    • Matthews, M.R.1    Erson, B.P.2    Haljan, P.C.3
  • 215
    • 0001336950 scopus 로고
    • Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling
    • Mauri, Francesco, and Galli, Giulia 1994. Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling. Phys. Rev. B, 50(7), 4316–4326.
    • (1994) Phys. Rev. B , vol.50 , Issue.7 , pp. 4316-4326
    • Mauri, F.1    Galli, G.2
  • 216
    • 33750296917 scopus 로고    scopus 로고
    • Finite-difference calculation of the green’s function of a one-dimensional crystal: Application to the krönig–penney potential
    • Mayer, A. 2006. Finite-difference calculation of the Green’s function of a one-dimensional crystal: application to the Krönig–Penney potential. Phys. Rev. E, 74(4), 046 708.
    • (2006) Phys. Rev. E , vol.74 , Issue.4 , pp. 046
    • Mayer, A.1
  • 217
    • 0042605230 scopus 로고
    • Quantum dynamics of the collinear (H, h2) reaction
    • McCullough, Edward A., and Wyatt, Robert E. 1969. Quantum dynamics of the collinear (H, H2) reaction. J. Chem. Phys., 51(3), 1253–1254.
    • (1969) J. Chem. Phys , vol.51 , Issue.3 , pp. 1253-1254
    • McCullough, E.A.1    Wyatt, R.E.2
  • 221
    • 0000325483 scopus 로고
    • On the calculation of s-matrix poles using the siegert method
    • Meyer, H.D., and Walter, O. 1982. On the calculation of S-matrix poles using the Siegert method. J. Phys. B: Atomic and Molecular Physics, 15, 3647–3668.
    • (1982) J. Phys. B: Atomic and Molecular Physics , vol.15 , pp. 3647-3668
    • Meyer, H.D.1    Walter, O.2
  • 222
    • 4043107877 scopus 로고
    • Beyond transition-state theory: A rigorous quantum theory of chemical reaction rates
    • Miller, W. H. 1993. Beyond transition-state theory: a rigorous quantum theory of chemical reaction rates. Acc. Chem. Res., 26(4), 174–181.
    • (1993) Acc. Chem. Res , vol.26 , Issue.4 , pp. 174-181
    • Miller, W.H.1
  • 223
    • 0001686146 scopus 로고    scopus 로고
    • Adaptive-coordinate realspace electronic-structure calculations for atoms, molecules, and solids
    • Modine, N.A., Zumbach, Gil, and Kaxiras, Efthimios 1997. Adaptive-coordinate realspace electronic-structure calculations for atoms, molecules, and solids. Phys. Rev. B, 55(16), 10 289–10 301.
    • (1997) Phys. Rev. B , vol.55 , Issue.16 , pp. 289-310
    • Modine, N.A.1    Zumbach, G.2    Kaxiras, E.3
  • 224
    • 4244178431 scopus 로고    scopus 로고
    • Dynamics of two colliding bose–einstein condensates in an elongated magnetostatic trap
    • Modugno, M., Dalfovo, F., Fort, C., Maddaloni, P., and Minardi, F. 2000. Dynamics of two colliding Bose–Einstein condensates in an elongated magnetostatic trap. Phys. Rev. A, 62(6), 063 607.
    • (2000) Phys. Rev. A , vol.62 , Issue.6 , pp. 063
    • Modugno, M.1    Dalfovo, F.2    Fort, C.3    Maddaloni, P.4    Minardi, F.5
  • 225
    • 0000183816 scopus 로고
    • Resonance properties of complexrotated hamiltonians
    • Moiseyev, N., Certain, P. R., and Weinhold, F. 1978. Resonance properties of complexrotated hamiltonians. Molecular Phys., 36(6), 1613–1630.
    • (1978) Molecular Phys , vol.36 , Issue.6 , pp. 1613-1630
    • Moiseyev, N.1    Certain, P.R.2    Weinhold, F.3
  • 226
    • 0000198266 scopus 로고
    • Davidson’s method and preconditioning for generalized eigenvalue problems
    • Morgan, R. B. 1990. Davidson’s method and preconditioning for generalized eigenvalue problems. J. Comp. Phys., 89(1), 245.
    • (1990) J. Comp. Phys , vol.89 , Issue.1 , pp. 245
    • Morgan, R.B.1
  • 227
    • 12144268141 scopus 로고
    • Diatomic molecules according to the wave mechanics. Ii. vibrational levels
    • Morse, Philip M. 1929. Diatomic molecules according to the wave mechanics. II. Vibrational levels. Phys. Rev., 34(1), 57–64.
    • (1929) Phys. Rev , vol.34 , Issue.1 , pp. 57-64
    • Morse, P.M.1
  • 229
    • 0011451109 scopus 로고
    • Some useful discrete variable representations for problems in time-dependent and time-independent quantum mechanics
    • Muckerman, James T. 1990. Some useful discrete variable representations for problems in time-dependent and time-independent quantum mechanics. Chem. Phys. Lett., 173(2–3), 200–205.
    • (1990) Chem. Phys. Lett , vol.173 , Issue.2-3 , pp. 200-205
    • Muckerman, J.T.1
  • 230
    • 33645993207 scopus 로고
    • Electron conduction in molecular wires. I. a scattering formalism
    • Mujica, V., Kemp, M., and Ratner, M.A. 1994a. Electron conduction in molecular wires. I. A scattering formalism. J. Chem. Phys., 101(8), 6849–6855.
    • (1994) J. Chem. Phys , vol.101 , Issue.8 , pp. 6849-6855
    • Mujica, V.1    Kemp, M.2    Ratner, M.A.3
  • 231
    • 36449007273 scopus 로고
    • Electron conduction in molecular wires. Ii. application to scanning tunneling microscopy
    • Mujica, V., Kemp, M., and Ratner, M.A. 1994b. Electron conduction in molecular wires. II. Application to scanning tunneling microscopy. J. Chem. Phys., 101(8), 6856–6864.
    • (1994) J. Chem. Phys , vol.101 , Issue.8 , pp. 6856-6864
    • Mujica, V.1    Kemp, M.2    Ratner, M.A.3
  • 232
    • 15844375290 scopus 로고    scopus 로고
    • Current–voltage characteristics of molecular wires: Eigenvalue staircase, coulomb blockade, and rectification
    • Mujica, V., Kemp, M., Roitberg, A., and Ratner, M. 1996. Current–voltage characteristics of molecular wires: eigenvalue staircase, Coulomb blockade, and rectification. J. Chem. Phys., 104(18), 7296–7305.
    • (1996) J. Chem. Phys , vol.104 , Issue.18 , pp. 7296-7305
    • Mujica, V.1    Kemp, M.2    Roitberg, A.3    Ratner, M.4
  • 233
    • 0038137959 scopus 로고    scopus 로고
    • Phase transitions in quantum dots
    • Müller, H.-M., and Koonin, S. E. 1996. Phase transitions in quantum dots. Phys. Rev. B, 54(20), 14 532–14 539.
    • (1996) Phys. Rev. B , vol.54 , Issue.20 , pp. 532-614
    • Müller, H.-M.1    Koonin, S.E.2
  • 234
    • 0034831535 scopus 로고    scopus 로고
    • Photoabsorption spectra in the continuum of molecules and atomic clusters
    • Nakatsukasa, Takashi, and Yabana, Kazuhiro 2001. Photoabsorption spectra in the continuum of molecules and atomic clusters. J. Chem. Phys., 114(6), 2550–2561.
    • (2001) J. Chem. Phys , vol.114 , Issue.6 , pp. 2550-2561
    • Nakatsukasa, T.1    Yabana, K.2
  • 235
    • 0035894362 scopus 로고    scopus 로고
    • O(n)
    • Nardelli, Marco, Fattebert, J.-L., and Bernholc, J. 2001. O(N) real-space method for ab initio quantum transport calculations: application to carbon nanotube–metal contacts. Phys. Rev. B, 64(24), 245 423.
    • (2001) Phys. Rev. B , vol.64 , Issue.24 , pp. 245
    • Nardelli, M.1    Fattebert, J.-L.2    Bernholc, J.3
  • 237
    • 0000721426 scopus 로고
    • The application of wave packets to reactive atom–diatom systems: A new approach
    • Neuhauser, Daniel, and Baer, Michael 1989b. The application of wave packets to reactive atom–diatom systems: a new approach. J. Chem. Phys., 91(8), 4651–4657.
    • (1989) J. Chem. Phys , vol.91 , Issue.8 , pp. 4651-4657
    • Neuhauser, D.1    Baer, M.2
  • 238
    • 0013613022 scopus 로고
    • A new time-independent approach to the study of atom–diatom reactive collisions: Theory and application
    • Neuhauser, Daniel, and Baer, M. 1990a. A new time-independent approach to the study of atom–diatom reactive collisions: theory and application. J. Phys. Chem., 94(1), 185–189.
    • (1990) J. Phys. Chem , vol.94 , Issue.1 , pp. 185-189
    • Neuhauser, D.1    Baer, M.2
  • 239
    • 0000515618 scopus 로고
    • A new accurate (Time-independent) method for treating three-dimensional reactive collisions: The application of optical potentials and projection operators
    • Neuhauser, Daniel, and Baer, Michael 1990b. A new accurate (time-independent) method for treating three-dimensional reactive collisions: the application of optical potentials and projection operators. J. Chem. Phys., 92(6), 3419–3426.
    • (1990) J. Chem. Phys , vol.92 , Issue.6 , pp. 3419-3426
    • Neuhauser, D.1    Baer, M.2
  • 240
    • 0026107834 scopus 로고
    • The application of time-dependent wavepacket methods to reactive scattering
    • Neuhauser, D., Baer, M., Judson, R. S., and Kouri, D. J. 1991. The application of time-dependent wavepacket methods to reactive scattering. Comp. Phys. Commun., 63(1–3), 460–481.
    • (1991) Comp. Phys. Commun , vol.63 , Issue.1-3 , pp. 460-481
    • Neuhauser, D.1    Baer, M.2    Judson, R.S.3    Kouri, D.J.4
  • 241
    • 34547809547 scopus 로고
    • A unified formulation of the constant temperature molecular dynamics methods
    • Nosé, Shuichi 1984. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys., 81(1), 511–519.
    • (1984) J. Chem. Phys , vol.81 , Issue.1 , pp. 511-519
    • Nosé, S.1
  • 242
    • 0001117790 scopus 로고    scopus 로고
    • Structure and electronic properties of carbon nanotubes
    • Odom, T.W., Huang, J. L., Kim, P., and Lieber, C.M. 2000. Structure and electronic properties of carbon nanotubes. J. Phys. Chem. B, 104(13), 2794–2809.
    • (2000) J. Phys. Chem. B , vol.104 , Issue.13 , pp. 2794-2809
    • Odom, T.W.1    Huang, J.L.2    Kim, P.3    Lieber, C.M.4
  • 243
    • 0024055608 scopus 로고
    • Comparison among several numerical integration methods for kramers–kronig transformation
    • Ohta, K., and Ishida, H. 1988. Comparison among several numerical integration methods for Kramers–Kronig transformation. Applied Spectroscopy, 42(6), 952–957.
    • (1988) Applied Spectroscopy , vol.42 , Issue.6 , pp. 952-957
    • Ohta, K.1    Ishida, H.2
  • 244
    • 18344384486 scopus 로고    scopus 로고
    • Timesaving double-grid method for real-space electronic-structure calculations
    • Ono, Tomoya, and Hirose, Kikuji 1999. Timesaving double-grid method for real-space electronic-structure calculations. Phys. Rev. Lett., 82(25), 5016–5019.
    • (1999) Phys. Rev. Lett , vol.82 , Issue.25 , pp. 5016-5019
    • Ono, T.1    Hirose, K.2
  • 245
    • 33749158829 scopus 로고    scopus 로고
    • Real-space electronic-structure calculations with a time-saving double-grid technique
    • Ono, Tomoya, and Hirose, Kikuji 2005. Real-space electronic-structure calculations with a time-saving double-grid technique. Phys. Rev. B, 72(8), 085115.
    • (2005) Phys. Rev. B , vol.72 , Issue.8 , pp. 085115
    • Ono, T.1    Hirose, K.2
  • 246
    • 0000730460 scopus 로고    scopus 로고
    • Self-consistent order-n densityfunctional calculations for very large systems
    • Ordejón, P., Artacho, E., and Soler, J.M. 1996. Self-consistent order-N densityfunctional calculations for very large systems. Phys. Rev. B, 53(16), R10441–R10444.
    • (1996) Phys. Rev. B , vol.53 , Issue.16 , pp. R10441-R10444
    • Ordejón, P.1    Artacho, E.2    Soler, J.M.3
  • 247
    • 0001561430 scopus 로고    scopus 로고
    • Exchange-correlation hole in polarized insulators: Implications for the microscopic functional theory of dielectrics
    • Ortiz, G., Souza, I., and Martin, R.M. 1998. Exchange-correlation hole in polarized insulators: implications for the microscopic functional theory of dielectrics. Phys. Rev. Lett., 80(2), 353–356.
    • (1998) Phys. Rev. Lett , vol.80 , Issue.2 , pp. 353-356
    • Ortiz, G.1    Souza, I.2    Martin, R.M.3
  • 248
    • 42749105530 scopus 로고    scopus 로고
    • Numerical atomic basis orbitals from h to kr
    • Ozaki, T., and Kino, H. 2004. Numerical atomic basis orbitals from H to Kr. Phys. Rev. B, 69(19), 195 113.
    • (2004) Phys. Rev. B , vol.69 , Issue.19 , pp. 195
    • Ozaki, T.1    Kino, H.2
  • 249
    • 0037965958 scopus 로고    scopus 로고
    • First-principles phase-coherent transport in metallic nanotubes with realistic contacts
    • Palacios, J. J., Pérez-Jiménez, A. J., Louis, E., SanFabián, E., and Vergés, J.A. 2003. First-principles phase-coherent transport in metallic nanotubes with realistic contacts. Phys. Rev. Lett., 90(10), 106 801.
    • (2003) Phys. Rev. Lett , vol.90 , Issue.10 , pp. 106
    • Palacios, J.J.1    Pérez-Jiménez, A.J.2    Louis, E.3    SanFabián, E.4    Vergés, J.A.5
  • 250
    • 0001952880 scopus 로고    scopus 로고
    • The physics of trapped dilute-gas bose–einstein condensates
    • Parkins, A. S., and Walls, D.F. 1998. The physics of trapped dilute-gas Bose–Einstein condensates. Phys. Rep., 303(1), 1–80.
    • (1998) Phys. Rep , vol.303 , Issue.1 , pp. 1-80
    • Parkins, A.S.1    Walls, D.F.2
  • 254
    • 11944256577 scopus 로고
    • Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
    • Payne, M.C., Teter, M. P., Allan, D.C., Arias, T.A., and Joannopoulos, J.D. 1992. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys., 64(4), 1045–1097.
    • (1992) Rev. Mod. Phys , vol.64 , Issue.4 , pp. 1045-1097
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
  • 255
    • 0034664616 scopus 로고    scopus 로고
    • Diffusion monte carlo study of circular quantum dots
    • Pederiva, Francesco, Umrigar, C. J., and Lipparini, E. 2000. Diffusion Monte Carlo study of circular quantum dots. Phys. Rev. B, 62(12), 8120–8125.
    • (2000) Phys. Rev. B , vol.62 , Issue.12 , pp. 8120-8125
    • Pederiva, F.1    Umrigar, C.J.2    Lipparini, E.3
  • 256
    • 36149026417 scopus 로고
    • Ground state of two-electron atoms
    • Pekeris, C. L. 1958. Ground state of two-electron atoms. Phys. Rev., 112(5), 1649–1658.
    • (1958) Phys. Rev , vol.112 , Issue.5 , pp. 1649-1658
    • Pekeris, C.L.1
  • 257
    • 1542464045 scopus 로고    scopus 로고
    • Variational plane-wave calculations in adaptive coordinates
    • Pérez-Jordá, José M. 1998. Variational plane-wave calculations in adaptive coordinates. Phys. Rev. B, 58(3), 1230–1235.
    • (1998) Phys. Rev. B , vol.58 , Issue.3 , pp. 1230-1235
    • Pérez-Jordá, J.1
  • 258
    • 36549094943 scopus 로고
    • Gaussian-1 theory: A general procedure for prediction of molecular energies
    • Pople, J. A., Head-Gordon, M., Fox, D. J., Raghavachari, K., and Curtiss, L.A. 1989. Gaussian-1 theory: a general procedure for prediction of molecular energies. J. Chem. Phys., 90(10), 5622–5629.
    • (1989) J. Chem. Phys , vol.90 , Issue.10 , pp. 5622-5629
    • Pople, J.A.1    Head-Gordon, M.2    Fox, D.J.3    Raghavachari, K.4    Curtiss, L.A.5
  • 260
    • 33144488780 scopus 로고    scopus 로고
    • Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction
    • Qian, X., Li, J., Lin, X., and Yip, S. 2006. Time-dependent density functional theory with ultrasoft pseudopotentials: real-time electron propagation across a molecular junction. Phys. Rev. B, 73(3), 035 408.
    • (2006) Phys. Rev. B , vol.73 , Issue.3 , pp. 035
    • Qian, X.1    Li, J.2    Lin, X.3    Yip, S.4
  • 261
    • 28944445196 scopus 로고    scopus 로고
    • Magnetic exchange interactions in quantum dots containing electrons and magnetic ions
    • Qu, F., and Hawrylak, P. 2005. Magnetic exchange interactions in quantum dots containing electrons and magnetic ions. Phys. Rev. Lett., 95(21), 217 206.
    • (2005) Phys. Rev. Lett , vol.95 , Issue.21 , pp. 217
    • Qu, F.1    Hawrylak, P.2
  • 262
    • 0141479340 scopus 로고    scopus 로고
    • Unconstrained and constrained minimization, localization, and the grassmann manifold: Theory and application to electronic structure
    • Raczkowski, D., Fong, C.Y., Schultz, P.A., Lippert, R. A., and Stechel, E.B. 2001. Unconstrained and constrained minimization, localization, and the Grassmann manifold: theory and application to electronic structure. Phys. Rev. B, 64(15), 155 203.
    • (2001) Phys. Rev. B , vol.64 , Issue.15 , pp. 155 203
    • Raczkowski, D.1    Fong, C.Y.2    Schultz, P.A.3    Lippert, R.A.4    Stechel, E.B.5
  • 264
    • 0001379492 scopus 로고
    • Ionization of atoms in intense laser pulses using the kramers–henneberger transformation
    • Reed, V.C., and Burnett, K. 1990. Ionization of atoms in intense laser pulses using the Kramers–Henneberger transformation. Phys. Rev. A, 42(5), 3152–3155.
    • (1990) Phys. Rev. A , vol.42 , Issue.5 , pp. 3152-3155
    • Reed, V.C.1    Burnett, K.2
  • 265
    • 4243106078 scopus 로고
    • Role of resonances and quantum-mechanical interference in the generation of above-threshold-ionization spectra
    • Reed, V.C., and Burnett, K. 1991. Role of resonances and quantum-mechanical interference in the generation of above-threshold-ionization spectra. Phys. Rev. A, 43(11), 6217–6226.
    • (1991) Phys. Rev. A , vol.43 , Issue.11 , pp. 6217-6226
    • Reed, V.C.1    Burnett, K.2
  • 266
    • 0000403161 scopus 로고    scopus 로고
    • Chirality dependence of the density-of-states singularities in carbon nanotubes
    • Reich, S., and Thomsen, C. 2000. Chirality dependence of the density-of-states singularities in carbon nanotubes. Phys. Rev. B, 62(7), 4273–4276.
    • (2000) Phys. Rev. B , vol.62 , Issue.7 , pp. 4273-4276
    • Reich, S.1    Thomsen, C.2
  • 268
    • 0036822332 scopus 로고    scopus 로고
    • Electronic structure of quantum dots
    • Reimann, Stephanie M., and Manninen, Matti 2002. Electronic structure of quantum dots. Rev. Mod. Phys., 74(4), 1283–1342.
    • (2002) Rev. Mod. Phys , vol.74 , Issue.4 , pp. 1283-1342
    • Reimann, S.M.1    Manninen, M.2
  • 269
    • 12044256522 scopus 로고
    • Macroscopic polarization in crystalline dielectrics: The geometric phase approach
    • Resta, Raffaele 1994. Macroscopic polarization in crystalline dielectrics: the geometric phase approach. Rev. Mod. Phys., 66(3), 899–915.
    • (1994) Rev. Mod. Phys , vol.66 , Issue.3 , pp. 899-915
    • Resta, R.1
  • 270
  • 271
    • 0027719622 scopus 로고
    • Calculation of resonance energies and widths using the complex absorbing potential method
    • Riss, U.V., andMeyer, H.D. 1993. Calculation of resonance energies and widths using the complex absorbing potential method. J. Phys. B: Atomic, Molecular and Optical Physics, 26, 4503–4535.
    • (1993) J. Phys. B: Atomic, Molecular and Optical Physics , vol.26 , pp. 4503-4535
    • Riss, U.V.1    Meyer, H.D.2
  • 273
    • 42449114107 scopus 로고    scopus 로고
    • Turbo charging time-dependent density-functional theory with lanczos chains
    • Rocca, D., Gebauer, R., Saad, Y., and Baroni, S. 2008. Turbo charging time-dependent density-functional theory with Lanczos chains. J. Chem. Phys., 128(15), 154 105.
    • (2008) J. Chem. Phys , vol.128 , Issue.15 , pp. 154
    • Rocca, D.1    Gebauer, R.2    Saad, Y.3    Baroni, S.4
  • 274
    • 0001293841 scopus 로고    scopus 로고
    • Transition from phase locking to the interference of independent bose condensates: Theory versus experiment
    • Röhrl, A., Naraschewski, M., Schenzle, A., and Wallis, H. 1997. Transition from phase locking to the interference of independent Bose condensates: theory versus experiment. Phys. Rev. Lett., 78(22), 4143–4146.
    • (1997) Phys. Rev. Lett , vol.78 , Issue.22 , pp. 4143-4146
    • Röhrl, A.1    Naraschewski, M.2    Schenzle, A.3    Wallis, H.4
  • 275
    • 0012597289 scopus 로고
    • Density-functional theory for time-dependent systems
    • Runge, E., and Gross, E. K.U. 1984. Density-functional theory for time-dependent systems. Phys. Rev. Lett., 52(12), 997.
    • (1984) Phys. Rev. Lett , vol.52 , Issue.12 , pp. 997
    • Runge, E.1    Gross, E.2
  • 278
    • 33744663935 scopus 로고
    • Electronic structure of graphene tubules based on c60
    • Saito, R., Fujita, M., Dresselhaus, G., and Dresselhaus, M. S. 1992. Electronic structure of graphene tubules based on C60. Phys. Rev. B, 46(3), 1804–1811.
    • (1992) Phys. Rev. B , vol.46 , Issue.3 , pp. 1804-1811
    • Saito, R.1    Fujita, M.2    Dresselhaus, G.3    Dresselhaus, M.S.4
  • 279
    • 0001124898 scopus 로고
    • Highly convergent schemes for the calculation of bulk and surface green functions
    • Sancho, M. P.L., Sancho, J.M.L., and Rubio, J. 1985. Highly convergent schemes for the calculation of bulk and surface Green functions. J. Phys. F: Metal Physics, 15(4), 851.
    • (1985) J. Phys. F: Metal Physics , vol.15 , Issue.4 , pp. 851
    • Sancho, M.1    Sancho, J.2    Rubio, J.3
  • 280
    • 0001563650 scopus 로고
    • Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems
    • Sankey, Otto F., and Niklewski, David J. 1989. Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems. Phys. Rev. B, 40(6), 3979–3995.
    • (1989) Phys. Rev. B , vol.40 , Issue.6 , pp. 3979-3995
    • Sankey, O.F.1    Niklewski, D.J.2
  • 281
    • 0001299824 scopus 로고    scopus 로고
    • General green’s-function formalism for transport calculations with spd hamiltonians and giant magnetoresistance in co- and ni-based magnetic multilayers
    • Sanvito, S., Lambert, C. J., Jefferson, J. H., and Bratkovsky, A.M. 1999. General Green’s-function formalism for transport calculations with spd Hamiltonians and giant magnetoresistance in Co- and Ni-based magnetic multilayers. Phys. Rev. B, 59(18), 11 936–11 948.
    • (1999) Phys. Rev. B , vol.59 , Issue.18 , pp. 936-1011
    • Sanvito, S.1    Lambert, C.J.2    Jefferson, J.H.3    Bratkovsky, A.M.4
  • 282
    • 40049098123 scopus 로고    scopus 로고
    • H2 double ionization with few-cycle laser pulses
    • Saugout, S., Charron, E., and Cornaggia, C. 2008.H2 double ionization with few-cycle laser pulses. Phys. Rev. A, 77(2), 023 404.
    • (2008) Phys. Rev. A , vol.77 , Issue.2 , pp. 023
    • Saugout, S.1    Charron, E.2    Cornaggia, C.3
  • 283
    • 36449003572 scopus 로고
    • Calculation of the cumulative reaction probability via a discrete variable representation with absorbing boundary conditions
    • Seideman, T., and Miller, W. H. 1992a. Calculation of the cumulative reaction probability via a discrete variable representation with absorbing boundary conditions. J. Chem. Phys., 96(6), 4412–4422.
    • (1992) J. Chem. Phys , vol.96 , Issue.6 , pp. 4412-4422
    • Seideman, T.1    Miller, W.H.2
  • 284
    • 36449009593 scopus 로고
    • Quantum mechanical reaction probabilities via a discrete variable representation-absorbing boundary condition green’s function
    • Seideman, T., and Miller, W. H. 1992b. Quantum mechanical reaction probabilities via a discrete variable representation-absorbing boundary condition Green’s function. J. Chem. Phys., 97(4), 2499–2514.
    • (1992) J. Chem. Phys , vol.97 , Issue.4 , pp. 2499-2514
    • Seideman, T.1    Miller, W.H.2
  • 286
    • 0000905617 scopus 로고
    • Adjustment of an inverse matrix corresponding to a change in one element of a given matrix
    • Sherman, Jack, and Morrison, Winifred J. 1950. Adjustment of an inverse matrix corresponding to a change in one element of a given matrix. Ann. Math. Stat., 21(1), 124–127.
    • (1950) Ann. Math. Stat , vol.21 , Issue.1 , pp. 124-127
    • Sherman, J.1    Morrison, W.J.2
  • 287
    • 36149022366 scopus 로고
    • Solution of the schrödinger equation with a hamiltonian periodic in time
    • Shirley, Jon H. 1965. Solution of the Schrödinger equation with a Hamiltonian periodic in time. Phys. Rev., 138(4B), B979–B987.
    • (1965) Phys. Rev , vol.138 , Issue.4 B , pp. B979-B987
    • Shirley, J.H.1
  • 289
    • 0034891469 scopus 로고    scopus 로고
    • Quantum monte carlo treatment of elastic exciton–exciton scattering
    • Shumway, J., and Ceperley, D. M. 2001. Quantum Monte Carlo treatment of elastic exciton–exciton scattering. Phys. Rev. B, 63(16), 165 209.
    • (2001) Phys. Rev. B , vol.63 , Issue.16 , pp. 165
    • Shumway, J.1    Ceperley, D.M.2
  • 291
    • 0037104190 scopus 로고    scopus 로고
    • Comparison of variational real-space representations of the kinetic energy operator
    • Skylaris, C.-K., Diéguez, O., Haynes, P.D., and Payne, M.C. 2002. Comparison of variational real-space representations of the kinetic energy operator. Phys. Rev. B, 66(7), 073 103.
    • (2002) Phys. Rev. B , vol.66 , Issue.7 , pp. 073
    • Skylaris, C.-K.1    Diéguez, O.2    Haynes, P.D.3    Payne, M.C.4
  • 293
    • 2442522754 scopus 로고
    • Simplified lcao method for the periodic potential problem
    • Slater, J.C., andKoster, G.F. 1954. Simplified LCAO method for the periodic potential problem. Phys. Rev., 94(6), 1498–1524.
    • (1954) Phys. Rev , vol.94 , Issue.6 , pp. 1498-1524
    • Slater, J.C.1    Koster, G.F.2
  • 294
    • 0034207349 scopus 로고    scopus 로고
    • A jacobi–davidson iteration method for linear eigenvalue problems
    • Sleijpen, G.L.G., and Van der Vorst, H.A. 2000. A Jacobi–Davidson iteration method for linear eigenvalue problems. SIAM Review, 42(2), 267–293.
    • (2000) SIAM Review , vol.42 , Issue.2 , pp. 267-293
    • Sleijpen, G.1    Van Der Vorst, H.A.2
  • 295
    • 0037171091 scopus 로고    scopus 로고
    • The siesta method for ab initio order-n materials simulation
    • Soler, J.M, Artacho, E., Gale, J.D., et al.2002. The SIESTA method for ab initio order-N materials simulation. J. Phys.: Condensed Matter, 14(11), 2745.
    • (2002) J. Phys.: Condensed Matter , vol.14 , Issue.11 , pp. 2745
    • Soler, J.M.1    Artacho, E.2    Gale, J.D.3
  • 296
    • 67649510501 scopus 로고    scopus 로고
    • Efficient wave-function matching approach for quantum transport calculations
    • Sørensen, H. H.B., Hansen, P.C., Petersen, D. E., Skelboe, S., and Stokbro, K. 2009. Efficient wave-function matching approach for quantum transport calculations. Phys. Rev. B, 79(20), 205 322.
    • (2009) Phys. Rev. B , vol.79 , Issue.20 , pp. 205
    • Sørensen, H.1    Hansen, P.C.2    Petersen, D.E.3    Skelboe, S.4    Stokbro, K.5
  • 297
    • 39749146642 scopus 로고    scopus 로고
    • Localized basis sets for unbound electrons in nanoelectronics
    • Soriano, D., Jacob, D., and Palacios, J. J. 2008. Localized basis sets for unbound electrons in nanoelectronics. J. Chem. Phys., 128(7), 074108.
    • (2008) J. Chem. Phys , vol.128 , Issue.7 , pp. 074108
    • Soriano, D.1    Jacob, D.2    Palacios, J.J.3
  • 298
    • 19644400846 scopus 로고    scopus 로고
    • Universal quantum computation through control of spin–orbit coupling
    • Stepanenko, D., and Bonesteel, N.E. 2004. Universal quantum computation through control of spin–orbit coupling. Phys. Rev. Lett., 93(14), 140 501.
    • (2004) Phys. Rev. Lett , vol.93 , Issue.14 , pp. 140
    • Stepanenko, D.1    Bonesteel, N.E.2
  • 299
    • 4243754961 scopus 로고
    • Computer simulation of local order in condensed phases of silicon
    • Stillinger, Frank H., andWeber, Thomas A. 1985. Computer simulation of local order in condensed phases of silicon. Phys. Rev. B, 31(8), 5262–5271.
    • (1985) Phys. Rev. B , vol.31 , Issue.8 , pp. 5262-5271
    • Stillinger, F.H.1    Weber, T.A.2
  • 300
    • 0037371714 scopus 로고    scopus 로고
    • Theoretical study of the nonlinear conductance of di-thiol benzene coupled to au(111) surfaces via thiol and thiolate bonds
    • Stokbro, K., Taylor, J., Brandbyge, M., Mozos, J. L., and Ordejn, P. 2003. Theoretical study of the nonlinear conductance of di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bonds. Comp. Mat. Sci., 27(1–2), 151–160.
    • (2003) Comp. Mat. Sci , vol.27 , Issue.1-2 , pp. 151-160
    • Stokbro, K.1    Taylor, J.2    Brandbyge, M.3    Mozos, J.L.4    Ordejn, P.5
  • 301
    • 0002999458 scopus 로고
    • Linear-response theory within the density-functional formalism: Application to atomic polarizabilities
    • Stott, M. J., and Zaremba, E. 1980. Linear-response theory within the density-functional formalism: application to atomic polarizabilities. Phys. Rev. A, 21(1), 12–23.
    • (1980) Phys. Rev. A , vol.21 , Issue.1 , pp. 12-23
    • Stott, M.J.1    Zaremba, E.2
  • 302
    • 41049083554 scopus 로고    scopus 로고
    • Benchmark density functional theory calculations for nanoscale conductance
    • Strange, M., Kristensen, I. S., Thygesen, K. S., and Jacobsen, K.W. 2008. Benchmark density functional theory calculations for nanoscale conductance. J. Chem. Phys., 128(11), 114 714.
    • (2008) J. Chem. Phys , vol.128 , Issue.11 , pp. 114
    • Strange, M.1    Kristensen, I.S.2    Thygesen, K.S.3    Jacobsen, K.W.4
  • 303
    • 0032533083 scopus 로고    scopus 로고
    • An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
    • Stratmann, R. E., Scuseria, G. E., and Frisch, M. J. 1998. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules. J. Chem. Phys., 109(19), 8218–8224.
    • (1998) J. Chem. Phys , vol.109 , Issue.19 , pp. 8218-8224
    • Stratmann, R.E.1    Scuseria, G.E.2    Frisch, M.J.3
  • 304
    • 0001315326 scopus 로고
    • Model atom for multiphoton physics
    • Su, Q., and Eberly, J.H. 1991. Model atom for multiphoton physics. Phys. Rev. A, 44(9), 5997–6008.
    • (1991) Phys. Rev. A , vol.44 , Issue.9 , pp. 5997-6008
    • Su, Q.1    Eberly, J.H.2
  • 305
    • 0000819976 scopus 로고
    • High-order harmonic generation: Simplified model and relevance of single-atom theories to experiment
    • Sundaram, Bala, and Milonni, Peter W. 1990. High-order harmonic generation: simplified model and relevance of single-atom theories to experiment. Phys. Rev. A, 41(11), 6571–6573.
    • (1990) Phys. Rev. A , vol.41 , Issue.11 , pp. 6571-6573
    • Sundaram, B.1    Milonni, P.W.2
  • 306
    • 0001753297 scopus 로고
    • General theory of fractal path integrals with applications to many-body theories and statistical physics
    • Suzuki, Masuo 1991. General theory of fractal path integrals with applications to many-body theories and statistical physics. J. Math. Phys., 32(2), 400–407.
    • (1991) J. Math. Phys , vol.32 , Issue.2 , pp. 400-407
    • Suzuki, M.1
  • 309
    • 0000760901 scopus 로고    scopus 로고
    • The generalized discrete variable representation. An optimal design
    • Szalay, Viktor 1996. The generalized discrete variable representation. An optimal design. J. Chem. Phys., 105(16), 6940–6956.
    • (1996) J. Chem. Phys , vol.105 , Issue.16 , pp. 6940-6956
    • Szalay, V.1
  • 310
    • 0004073954 scopus 로고
    • American Mathematical Society
    • Szego, Gabor 1939. Orthogonal Polynomials, Fourth Edition. American Mathematical Society.
    • (1939) Orthogonal Polynomials
    • Szego, G.1
  • 311
    • 39349093380 scopus 로고    scopus 로고
    • Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules
    • Takimoto, Y., Vila, F.D., and Rehr, J. J. 2007. Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules. J. Chem. Phys., 127(15), 154 114.
    • (2007) J. Chem. Phys , vol.127 , Issue.15 , pp. 154
    • Takimoto, Y.1    Vila, F.D.2    Rehr, J.J.3
  • 312
    • 0242510121 scopus 로고
    • An accurate and efficient scheme for propagating the time dependent schrödinger equation
    • Tal-Ezer, H., and Kosloff, R. 1984. An accurate and efficient scheme for propagating the time dependent Schrödinger equation. J. Chem. Phys., 81, 3967.
    • (1984) J. Chem. Phys , vol.81 , pp. 3967
    • Tal-Ezer, H.1    Kosloff, R.2
  • 314
    • 36449002001 scopus 로고
    • Wave packet correlation function formulation of scattering theory: The quantum analog of classical s-matrix theory
    • Tannor, David J., andWeeks, David E. 1993.Wave packet correlation function formulation of scattering theory: the quantum analog of classical S-matrix theory. J. Chem. Phys., 98(5), 3884–3893.
    • (1993) J. Chem. Phys , vol.98 , Issue.5 , pp. 3884-3893
    • Tannor, D.J.1    Weeks, D.E.2
  • 316
    • 0000748430 scopus 로고
    • Two electrons in an external oscillator potential: Particular analytic solutions of a coulomb correlation problem
    • Taut, M. 1993. Two electrons in an external oscillator potential: particular analytic solutions of a Coulomb correlation problem. Phys. Rev. A, 48(5), 3561–3566.
    • (1993) Phys. Rev. A , vol.48 , Issue.5 , pp. 3561-3566
    • Taut, M.1
  • 317
    • 4243720937 scopus 로고    scopus 로고
    • Ab initio modeling of quantum transport properties of molecular electronic devices
    • Taylor, J., Guo, H., and Wang, J. 2001. Ab initio modeling of quantum transport properties of molecular electronic devices. Phys. Rev. B, 63(24), 245 407.
    • (2001) Phys. Rev. B , vol.63 , Issue.24 , pp. 245
    • Taylor, J.1    Guo, H.2    Wang, J.3
  • 319
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. I. the atoms boron through neon and hydrogen
    • T. H. Dunning, Jr. 1989. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys., 90(2), 1007–1023.
    • (1989) J. Chem. Phys , vol.90 , Issue.2 , pp. 1007-1023
    • Dunning, T.H.1
  • 320
    • 0242677125 scopus 로고    scopus 로고
    • Four-atom period in the conductance of monatomic al wires
    • Thygesen, K. S., and Jacobsen, K.W. 2003. Four-atom period in the conductance of monatomic Al wires. Phys. Rev. Lett., 91(14), 146 801.
    • (2003) Phys. Rev. Lett , vol.91 , Issue.14 , pp. 146
    • Thygesen, K.S.1    Jacobsen, K.W.2
  • 321
    • 28644438656 scopus 로고    scopus 로고
    • Molecular transport calculations with wannier functions
    • Thygesen, K. S., and Jacobsen, K.W. 2005. Molecular transport calculations with Wannier functions. Chem. Phys., 319(1–3), 111–125.
    • (2005) Chem. Phys , vol.319 , Issue.1-3 , pp. 111-125
    • Thygesen, K.S.1    Jacobsen, K.W.2
  • 322
    • 0004419840 scopus 로고    scopus 로고
    • Conductance spectra of molecular wires
    • Tian, W., Datta, S., Hong, S., et al.1998. Conductance spectra of molecular wires. J. Chem. Phys., 109(7), 2874–2882.
    • (1998) J. Chem. Phys , vol.109 , Issue.7 , pp. 2874-2882
    • Tian, W.1    Datta, S.2    Hong, S.3
  • 323
    • 0030271016 scopus 로고    scopus 로고
    • Density functional theory in periodic systems using local gaussian basis sets
    • Towler, M.D., Zupan, A., and Caus, M. 1996. Density functional theory in periodic systems using local Gaussian basis sets. Comp. Phys. Commun., 98(1–2), 181–205.
    • (1996) Comp. Phys. Commun , vol.98 , Issue.1-2 , pp. 181-205
    • Towler, M.D.1    Zupan, A.2    Caus, M.3
  • 324
    • 0037116093 scopus 로고    scopus 로고
    • Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals
    • Tsolakidis, A., Sánchez-Portal, D., andMartin, R. M. 2002. Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals. Phys. Rev. B, 66(23), 235 416.
    • (2002) Phys. Rev. B , vol.66 , Issue.23 , pp. 235
    • Tsolakidis, A.1    Sánchez-Portal, D.2    Martin, R.M.3
  • 325
    • 0029292155 scopus 로고
    • Real space approach to electronic-structure calculations
    • Tsuchida, E., and Tsukada, M. 1995. Real space approach to electronic-structure calculations. Solid State Commun., 94(1), 5–8.
    • (1995) Solid State Commun , vol.94 , Issue.1 , pp. 5-8
    • Tsuchida, E.1    Tsukada, M.2
  • 326
    • 0009181011 scopus 로고    scopus 로고
    • Adaptive finite-element method for electronic structure calculations
    • Tsuchida, E., and Tsukada, M. 1996. Adaptive finite-element method for electronic structure calculations. Phys. Rev. B, 54(11), 7602–7605.
    • (1996) Phys. Rev. B , vol.54 , Issue.11 , pp. 7602-7605
    • Tsuchida, E.1    Tsukada, M.2
  • 327
    • 0001073472 scopus 로고
    • Optimized trial wave functions for quantum monte carlo calculations
    • Umrigar, C. J., Wilson, K.G., and Wilkins, J.W. 1988. Optimized trial wave functions for quantum Monte Carlo calculations. Phys. Rev. Lett., 60(17), 1719–1722.
    • (1988) Phys. Rev. Lett , vol.60 , Issue.17 , pp. 1719-1722
    • Umrigar, C.J.1    Wilson, K.G.2    Wilkins, J.W.3
  • 328
    • 36449004763 scopus 로고
    • A diffusion monte carlo algorithm with very small time-step errors
    • Umrigar, C. J., Nightingale, M. P., and Runge, K. J. 1993. A diffusion Monte Carlo algorithm with very small time-step errors. J. Chem. Phys., 99(4), 2865–2890.
    • (1993) J. Chem. Phys , vol.99 , Issue.4 , pp. 2865-2890
    • Umrigar, C.J.1    Nightingale, M.P.2    Runge, K.J.3
  • 329
    • 0032558951 scopus 로고    scopus 로고
    • Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules
    • van Gisbergen, S. J.A., Snijders, J.G., and Baerends, E. J. 1998. Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules. J. Chem. Phys., 109(24), 10 657–10 668.
    • (1998) J. Chem. Phys , vol.109 , Issue.24 , pp. 657-710
    • Van Gisbergen, S.1    Snijders, J.G.2    Baerends, E.J.3
  • 330
    • 0033131603 scopus 로고    scopus 로고
    • Implementation of time-dependent density functional response equations
    • van Gisbergen, S. J.A., Snijders, J.G., and Baerends, E. J. 1999. Implementation of time-dependent density functional response equations. Comp. Phys. Commun., 118(2–3), 119–138.
    • (1999) Comp. Phys. Commun , vol.118 , Issue.2-3 , pp. 119-138
    • Van Gisbergen, S.1    Snijders, J.G.2    Baerends, E.J.3
  • 331
    • 3342940333 scopus 로고    scopus 로고
    • Causality and symmetry in time-dependent densityfunctional theory
    • van Leeuwen, Robert 1998. Causality and symmetry in time-dependent densityfunctional theory. Phys. Rev. Lett., 80(6), 1280–1283.
    • (1998) Phys. Rev. Lett , vol.80 , Issue.6 , pp. 1280-1283
    • Van Leeuwen, R.1
  • 332
    • 25544466524 scopus 로고
    • Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals method
    • Vanderbilt, David, and Louie, Steven G. 1984. Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals method. Phys. Rev. B, 30(10), 6118–6130.
    • (1984) Phys. Rev. B , vol.30 , Issue.10 , pp. 6118-6130
    • Vanderbilt, D.1    Louie, S.G.2
  • 333
    • 15344345714 scopus 로고    scopus 로고
    • Quickstep: Fast and accurate density functional calculations using a mixed gaussian and plane waves approach
    • Van de Vondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., and Hutter, J. 2005. Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comp. Phys. Commun., 167(2), 103–128.
    • (2005) Comp. Phys. Commun , vol.167 , Issue.2 , pp. 103-128
    • Van De Vondele, J.1    Krack, M.2    Mohamed, F.3    Parrinello, M.4    Chassaing, T.5    Hutter, J.6
  • 334
    • 70349459312 scopus 로고    scopus 로고
    • R
    • Varga, K. 2009. R-matrix calculation of Bloch states for scattering and transport problems. Phys. Rev. B, 80(8), 085 102.
    • (2009) Phys. Rev. B , vol.80 , Issue.8 , pp. 085
    • Varga, K.1
  • 335
    • 33750661610 scopus 로고
    • Precise solution of few-body problems with the stochastic variational method on a correlated gaussian basis
    • Varga, K., and Suzuki, Y. 1995. Precise solution of few-body problems with the stochastic variational method on a correlated Gaussian basis. Phys. Rev. C, 52(6), 2885–2905.
    • (1995) Phys. Rev. C , vol.52 , Issue.6 , pp. 2885-2905
    • Varga, K.1    Suzuki, Y.2
  • 336
    • 0031549553 scopus 로고    scopus 로고
    • Solution of few-body problems with the stochastic variational method. I. central forces with zero orbital momentum
    • Varga, K., and Suzuki, Y. 1997. Solution of few-body problems with the stochastic variational method. I. Central forces with zero orbital momentum. Comp. Phys. Commun., 106(1–2), 157–168.
    • (1997) Comp. Phys. Commun , vol.106 , Issue.1-2 , pp. 157-168
    • Varga, K.1    Suzuki, Y.2
  • 337
    • 0034905756 scopus 로고    scopus 로고
    • Stochastic variational approach to few-electron artificial atoms
    • Varga, K., Navratil, P., Usukura, J., and Suzuki, Y. 2001. Stochastic variational approach to few-electron artificial atoms. Phys. Rev. B, 63(20), 205 308.
    • (2001) Phys. Rev. B , vol.63 , Issue.20 , pp. 205
    • Varga, K.1    Navratil, P.2    Usukura, J.3    Suzuki, Y.4
  • 338
    • 2942640269 scopus 로고    scopus 로고
    • On the equivalence of different techniques for evaluating the green function for a semi-infinite system using a localized basis
    • Velev, Julian, and Butler, William 2004. On the equivalence of different techniques for evaluating the Green function for a semi-infinite system using a localized basis. J. Phys.: Condensed Matter, 16(21), R637.
    • (2004) J. Phys.: Condensed Matter , vol.16 , Issue.21 , pp. R637
    • Velev, J.1    Butler, W.2
  • 339
    • 0343965516 scopus 로고
    • Reflection and transmission of waves by a complex potential – a semiclassical jeffreys–wentzel–kramers–brillouin treatment
    • Vibok, A., and Balint-Kurti, G.G. 1992a. Reflection and transmission of waves by a complex potential – a semiclassical Jeffreys–Wentzel–Kramers–Brillouin treatment. J. Chem. Phys., 96(10), 7615–7622.
    • (1992) J. Chem. Phys , vol.96 , Issue.10 , pp. 7615-7622
    • Vibok, A.1    Balint-Kurti, G.G.2
  • 340
    • 0346324382 scopus 로고
    • Parametrization of complex absorbing potentials for time-dependent quantum dynamics
    • Vibók, Á., and Balint-Kurti, G.G. 1992b. Parametrization of complex absorbing potentials for time-dependent quantum dynamics. J. Phys. Chem., 96(22), 8712–8719.
    • (1992) J. Phys. Chem , vol.96 , Issue.22 , pp. 8712-8719
    • Vibók, Á.1    Balint-Kurti, G.G.2
  • 341
    • 42749105766 scopus 로고    scopus 로고
    • Mapping from current densities to vector potentials in time-dependent current density functional theory
    • Vignale, Giovanni 2004. Mapping from current densities to vector potentials in time-dependent current density functional theory. Phys. Rev. B, 70(20), 201102.
    • (2004) Phys. Rev. B , vol.70 , Issue.20 , pp. 201102
    • Vignale, G.1
  • 342
    • 0242383255 scopus 로고
    • Calculation of scattering wave functions by a numerical procedure based on the møller wave operator
    • Viswanathan, R., Shi, S., Vilallonga, E., and Rabitz, H. 1989. Calculation of scattering wave functions by a numerical procedure based on the Møller wave operator. J. Chem. Phys., 91(4), 2333–2342.
    • (1989) J. Chem. Phys , vol.91 , Issue.4 , pp. 2333-2342
    • Viswanathan, R.1    Shi, S.2    Vilallonga, E.3    Rabitz, H.4
  • 343
    • 33644660951 scopus 로고    scopus 로고
    • Introduction to the kinetic monte carlo method
    • K.E. Sickafus, E. A. Kotomin, and B. P. Uberuaga (eds.), Springer
    • Voter, A.F. 2007. Introduction to the kinetic Monte Carlo method. In Radiation Effects in Solids, K.E. Sickafus, E. A. Kotomin, and B. P. Uberuaga (eds.), pp. 1–23, Springer.
    • (2007) Radiation Effects in Solids , pp. 1-23
    • Voter, A.F.1
  • 344
    • 3342963813 scopus 로고
    • Time-dependent density-functional theory for superconductors
    • Wacker, O. J., Kümmel, R., and Gross, E. K.U. 1994. Time-dependent density-functional theory for superconductors. Phys. Rev. Lett., 73(21), 2915–2918.
    • (1994) Phys. Rev. Lett , vol.73 , Issue.21 , pp. 2915-2918
    • Wacker, O.J.1    Kümmel, R.2    Gross, E.3
  • 345
    • 36149007340 scopus 로고
    • The band theory of graphite
    • Wallace, P.R. 1947. The band theory of graphite. Phys. Rev., 71(9), 622–634.
    • (1947) Phys. Rev , vol.71 , Issue.9 , pp. 622-634
    • Wallace, P.R.1
  • 346
    • 4244021546 scopus 로고
    • Dielectric constants of silicon quantum dots
    • Wang, Lin-Wang, and Zunger, Alex 1994. Dielectric constants of silicon quantum dots. Phys. Rev. Lett., 73(7), 1039–1042.
    • (1994) Phys. Rev. Lett , vol.73 , Issue.7 , pp. 1039-1042
    • Wang, L.-W.1    Zunger, A.2
  • 347
    • 41349112902 scopus 로고    scopus 로고
    • Efficient method for simulating quantum electron dynamics under the time-dependent kohn–sham equation
    • Watanabe, Naoki, and Tsukada, Masaru 2002. Efficient method for simulating quantum electron dynamics under the time-dependent Kohn–Sham equation. Phys. Rev. E, 65(3), 036 705.
    • (2002) Phys. Rev. E , vol.65 , Issue.3 , pp. 036
    • Watanabe, N.1    Tsukada, M.2
  • 348
    • 36149003907 scopus 로고
    • Higher angular momenta and long range interaction in resonance reactions
    • Wigner, E. P., and Eisenbud, L. 1947. Higher angular momenta and long range interaction in resonance reactions. Phys. Rev., 72(1), 29–41.
    • (1947) Phys. Rev , vol.72 , Issue.1 , pp. 29-41
    • Wigner, E.P.1    Eisenbud, L.2
  • 349
    • 35949018705 scopus 로고
    • Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule
    • Wimmer, E., Krakauer, H., Weinert, M., and Freeman, A. J. 1981. Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule. Phys. Rev. B, 24(2), 864–875.
    • (1981) Phys. Rev. B , vol.24 , Issue.2 , pp. 864-875
    • Wimmer, E.1    Krakauer, H.2    Weinert, M.3    Freeman, A.J.4
  • 350
    • 0001479809 scopus 로고    scopus 로고
    • Charging and infrared spectroscopy of self-assembled quantum dots in a magnetic field
    • Wojs, Arkadiusz, and Hawrylak, Pawel 1996. Charging and infrared spectroscopy of self-assembled quantum dots in a magnetic field. Phys. Rev. B, 53(16), 10 841–10 845.
    • (1996) Phys. Rev. B , vol.53 , Issue.16 , pp. 841-910
    • Wojs, A.1    Hawrylak, P.2
  • 351
    • 0035449733 scopus 로고    scopus 로고
    • Charge transfer and “band lineup” in molecular electronic devices: A chemical and numerical interpretation
    • Xue, Y., Datta, S., and Ratner, M. A. 2001. Charge transfer and “band lineup” in molecular electronic devices: a chemical and numerical interpretation. J. Chem. Phys., 115(9), 4292–4299.
    • (2001) J. Chem. Phys , vol.115 , Issue.9 , pp. 4292-4299
    • Xue, Y.1    Datta, S.2    Ratner, M.A.3
  • 352
    • 0001456831 scopus 로고    scopus 로고
    • Time-dependent local-density approximation in real time
    • Yabana, K., and Bertsch, G.F. 1996. Time-dependent local-density approximation in real time. Phys. Rev. B, 54(7), 4484–4487.
    • (1996) Phys. Rev. B , vol.54 , Issue.7 , pp. 4484-4487
    • Yabana, K.1    Bertsch, G.F.2
  • 353
    • 0003307262 scopus 로고    scopus 로고
    • Application of the time-dependent local density approximation to optical activity
    • Yabana, K., and Bertsch, G.F. 1999. Application of the time-dependent local density approximation to optical activity. Phys. Rev. A, 60(2), 1271–1279.
    • (1999) Phys. Rev. A , vol.60 , Issue.2 , pp. 1271-1279
    • Yabana, K.1    Bertsch, G.F.2
  • 354
    • 0001091430 scopus 로고    scopus 로고
    • Molecule–interface coupling effects on electronic transport in molecular wires
    • Yaliraki, Sophia N., and Ratner, Mark A. 1998. Molecule–interface coupling effects on electronic transport in molecular wires. J. Chem. Phys., 109(12), 5036–5043.
    • (1998) J. Chem. Phys , vol.109 , Issue.12 , pp. 5036-5043
    • Yaliraki, S.N.1    Ratner, M.A.2
  • 355
    • 0001766915 scopus 로고
    • Eigenvalues and expectation values for the 1s22s2 s, 1s22p2 p, and 1s23d2 d states of lithium
    • Yan, Z.-C., and Drake G.W.F. 1995. Eigenvalues and expectation values for the 1s22s2 S, 1s22p2 P, and 1s23d2 D states of lithium. Phys. Rev. A, 52(5), 3711–3717.
    • (1995) Phys. Rev. A , vol.52 , Issue.5 , pp. 3711-3717
    • Yan, Z.-C.1    Drake, G.2
  • 356
    • 4143088633 scopus 로고    scopus 로고
    • Spontaneous symmetry breaking in single and molecular quantum dots
    • Yannouleas, Constantine, and Landman, Uzi 1999. Spontaneous symmetry breaking in single and molecular quantum dots. Phys. Rev. Lett., 82(26), 5325–5328.
    • (1999) Phys. Rev. Lett , vol.82 , Issue.26 , pp. 5325-5328
    • Yannouleas, C.1    Landman, U.2
  • 357
    • 34547379997 scopus 로고
    • All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method
    • Yu, R., Singh, D., and Krakauer, H. 1991. All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method. Phys. Rev. B, 43(8), 6411–6422.
    • (1991) Phys. Rev. B , vol.43 , Issue.8 , pp. 6411-6422
    • Yu, R.1    Singh, D.2    Krakauer, H.3
  • 358
    • 54849426273 scopus 로고    scopus 로고
    • Development of a confined variational method for elastic scattering
    • Zhang, J.Y., Mitroy, J., and Varga, K. 2008. Development of a confined variational method for elastic scattering. Phys. Rev. A, 78(4), 042 705.
    • (2008) Phys. Rev. A , vol.78 , Issue.4 , pp. 042
    • Zhang, J.Y.1    Mitroy, J.2    Varga, K.3
  • 359
    • 0036733858 scopus 로고    scopus 로고
    • The application of density functional, local orbitals, and scattering theory to quantum transport
    • Zhang, X., Fonseca, L., and Demkov, A. A. 2002. The application of density functional, local orbitals, and scattering theory to quantum transport. Phys. Stat. Sol. B, 233(1), 70–82.
    • (2002) Phys. Stat. Sol. B , vol.233 , Issue.1 , pp. 70-82
    • Zhang, X.1    Fonseca, L.2    Demkov, A.A.3
  • 360
    • 0346480997 scopus 로고    scopus 로고
    • Linear-least-squares fitting method for the solution of the time-dependent schrödinger equation: Applications to atoms in intense laser fields
    • Zhou, X., and Lin, C.D. 2000. Linear-least-squares fitting method for the solution of the time-dependent Schrödinger equation: applications to atoms in intense laser fields. Phys. Rev. A, 61(5), 053 411.
    • (2000) Phys. Rev. A , vol.61 , Issue.5 , pp. 053
    • Zhou, X.1    Lin, C.D.2
  • 361
    • 0030196238 scopus 로고    scopus 로고
    • Adaptive coordinate, realspace electronic structure calculations on parallel computers
    • Zumbach, G., Modine, N.A., and Kaxiras, E. 1996. Adaptive coordinate, realspace electronic structure calculations on parallel computers. Solid State Commun., 99(2), 57–61.
    • (1996) Solid State Commun , vol.99 , Issue.2 , pp. 57-61
    • Zumbach, G.1    Modine, N.A.2    Kaxiras, E.3


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