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Volumn 87, Issue 3, 2015, Pages

Density functional theory: Its origins, rise to prominence, and future

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; QUANTUM THEORY; REACTION KINETICS;

EID: 84940395106     PISSN: 00346861     EISSN: 15390756     Source Type: Journal    
DOI: 10.1103/RevModPhys.87.897     Document Type: Article
Times cited : (1274)

References (280)
  • 1
    • 36849049207 scopus 로고    scopus 로고
    • Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials (Equation presented) and GeTe
    • Akola, J., and R.O. Jones, 2007, " Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials (Equation presented) and GeTe," Phys. Rev. B 76, 235201. PRBMDO 1098-0121 10.1103/PhysRevB.76.235201
    • (2007) Phys. Rev. B , vol.76 , pp. 235201
    • Akola, J.1    Jones R, O.2
  • 2
    • 58149337249 scopus 로고    scopus 로고
    • Density functional study of amorphous, liquid and crystalline (Equation presented): Homopolar bonds and/or AB alternation?
    • Akola, J., and R.O. Jones, 2008, " Density functional study of amorphous, liquid and crystalline (Equation presented): homopolar bonds and/or AB alternation?," J. Phys. Condens. Matter 20, 465103. JCOMEL 0953-8984 10.1088/0953-8984/20/46/465103
    • (2008) J. Phys. Condens. Matter , vol.20 , pp. 465103
    • Akola, J.1    Jones R, O.2
  • 3
    • 0037461488 scopus 로고    scopus 로고
    • Helium dimer dispersion forces and correlation potentials in density functional theory
    • Allen, M.J., and D.J. Tozer, 2002, " Helium dimer dispersion forces and correlation potentials in density functional theory," J. Chem. Phys. 117, 11113-11120. JCPSA6 0021-9606 10.1063/1.1522715
    • (2002) J. Chem. Phys. , vol.117 , pp. 11113-11120
    • Allen, M.J.1    Tozer D, J.2
  • 4
    • 0000724274 scopus 로고
    • Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
    • Almbladh, C.-O., and U. von Barth, 1985, " Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues," Phys. Rev. B 31, 3231-3244. PRBMDO 0163-1829 10.1103/PhysRevB.31.3231
    • (1985) Phys. Rev. B , vol.31 , pp. 3231-3244
    • Almbladh, C.-O.1    Von Barth, U.2
  • 5
    • 84940378752 scopus 로고
    • The Great Solid State Physics Dream Machine
    • Anderson, P.W., 1980, " The Great Solid State Physics Dream Machine," La Recherche 11, 98-102. RCCHBV 0029-5671
    • (1980) La Recherche , vol.11 , pp. 98-102
    • Anderson, P.W.1
  • 6
    • 0007066695 scopus 로고    scopus 로고
    • Why do they leave physics?
    • No.
    • Anderson, P.W., 1999, " Why do they leave physics?," Phys. Today 52, No. 9, 11. PHTOAD 0031-9228 10.1063/1.882812
    • (1999) Phys. Today , vol.52 , Issue.9 , pp. 11
    • Anderson, P.W.1
  • 8
    • 0012842779 scopus 로고    scopus 로고
    • First-principles calculations of the electronic structure and spectra of strongly correlated systems: The (Equation presented) method
    • Anisimov, V.I., F. Aryasetiawan, and A.I. Lichtenstein, 1997, " First-principles calculations of the electronic structure and spectra of strongly correlated systems: The (Equation presented) method," J. Phys. Condens. Matter 9, 767-808. JCOMEL 0953-8984 10.1088/0953-8984/9/4/002
    • (1997) J. Phys. Condens. Matter , vol.9 , pp. 767-808
    • Anisimov, V.I.1    Aryasetiawan, F.2    Lichtenstein A, I.3
  • 9
    • 0001437693 scopus 로고
    • Band theory and Mott insulators - Hubbard-U instead of Stoner-I
    • Anisimov, V.I., J. Zaanen, and O.K. Andersen, 1991, " Band theory and Mott insulators-Hubbard-U instead of Stoner-I," Phys. Rev. B 44, 943-954. PRBMDO 0163-1829 10.1103/PhysRevB.44.943
    • (1991) Phys. Rev. B , vol.44 , pp. 943-954
    • Anisimov, V.I.1    Zaanen, J.2    Andersen O, K.3
  • 10
    • 84905661648 scopus 로고    scopus 로고
    • Combined hybrid functional and (Equation presented) calculations for metal chalcogenides
    • Aras, M., and Ç. Kiliç, 2014, " Combined hybrid functional and (Equation presented) calculations for metal chalcogenides," J. Chem. Phys. 141, 044106. JCPSA6 0021-9606 10.1063/1.4890458
    • (2014) J. Chem. Phys. , vol.141 , pp. 044106
    • Aras, M.1    Kiliç, C.2
  • 11
    • 0002660181 scopus 로고
    • Inhomogeneous fluids and the freezing transition
    • edited by E.K.U. Gross and R. Dreizler (Plenum, New York), pp.
    • Ashcroft, N.W., 1995, " Inhomogeneous fluids and the freezing transition," in Density Functional Theory, edited by E.K.U. Gross and R. Dreizler (Plenum, New York), pp. 581-623.
    • (1995) Density Functional Theory , pp. 581-623
    • Ashcroft, N.W.1
  • 12
    • 33845210556 scopus 로고
    • Pseudopotentials, the sizes of atoms and their s-p splittings
    • Austin, B.J., and V. Heine, 1966, " Pseudopotentials, the sizes of atoms and their s-p splittings," J. Chem. Phys. 45, 928-933. JCPSA6 0021-9606 10.1063/1.1727705
    • (1966) J. Chem. Phys. , vol.45 , pp. 928-933
    • Austin, B.J.1    Heine, V.2
  • 13
    • 84883201775 scopus 로고    scopus 로고
    • Covalent bonding: The fundamental role of the kinetic energy
    • Bacskay, G.B., and S. Nordholm, 2013, " Covalent bonding: the fundamental role of the kinetic energy," J. Phys. Chem. A 117, 7946-7958. JPCAFH 1089-5639 10.1021/jp403284g
    • (2013) J. Phys. Chem. A , vol.117 , pp. 7946-7958
    • Bacskay, G.B.1    Nordholm, S.2
  • 15
    • 0001496730 scopus 로고
    • Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (Equation presented)
    • Barnett, R.N., and U. Landman, 1993, " Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (Equation presented)," Phys. Rev. B 48, 2081-2097. PRBMDO 0163-1829 10.1103/PhysRevB.48.2081
    • (1993) Phys. Rev. B , vol.48 , pp. 2081-2097
    • Barnett, R.N.1    Landman, U.2
  • 16
    • 36149036195 scopus 로고
    • The present status of the density-functional theory of the liquid-solid transition
    • Baus, M., 1990, " The present status of the density-functional theory of the liquid-solid transition," J. Phys. Condens. Matter 2, 2111-2126. JCOMEL 0953-8984 10.1088/0953-8984/2/9/001
    • (1990) J. Phys. Condens. Matter , vol.2 , pp. 2111-2126
    • Baus, M.1
  • 17
    • 36749117842 scopus 로고
    • Numerical Hartree-Fock-Slater calculations on diatomic molecules
    • Becke, A.D., 1982, " Numerical Hartree-Fock-Slater calculations on diatomic molecules," J. Chem. Phys. 76, 6037-6045. JCPSA6 0021-9606 10.1063/1.442958
    • (1982) J. Chem. Phys. , vol.76 , pp. 6037-6045
    • Becke, A.D.1
  • 18
    • 84987092068 scopus 로고
    • Local exchange-correlation approximations and first-row molecular dissociation energies
    • Becke, A.D., 1985, " Local exchange-correlation approximations and first-row molecular dissociation energies," Int. J. Quantum Chem. 27, 585-594. IJQCB2 0020-7608 10.1002/qua.560270507
    • (1985) Int. J. Quantum Chem. , vol.27 , pp. 585-594
    • Becke, A.D.1
  • 19
    • 4243553426 scopus 로고
    • Density functional exchange energy approximation with correct asymptotic behavior
    • Becke, A.D., 1988, " Density functional exchange energy approximation with correct asymptotic behavior," Phys. Rev. A 38, 3098-3100. PLRAAN 0556-2791 10.1103/PhysRevA.38.3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 20
    • 0000189651 scopus 로고
    • Density functional thermochemistry. 3. The role of exact exchange
    • Becke, A.D., 1993, " Density functional thermochemistry. 3. The role of exact exchange," J. Chem. Phys. 98, 5648-5652. JCPSA6 0021-9606 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 21
    • 84903362460 scopus 로고    scopus 로고
    • Communication: Two-determinant mixing with a strong-correlation density functional
    • Becke, A.D., 2013, " Communication: Two-determinant mixing with a strong-correlation density functional," J. Chem. Phys. 139, 021104. JCPSA6 0021-9606 10.1063/1.4812926
    • (2013) J. Chem. Phys. , vol.139 , pp. 021104
    • Becke, A.D.1
  • 22
    • 84904806299 scopus 로고    scopus 로고
    • Perspective: Fifty years of density-functional theory in chemical physics
    • Becke, A.D., 2014, " Perspective: Fifty years of density-functional theory in chemical physics," J. Chem. Phys. 140, 18A301. JCPSA6 0021-9606 10.1063/1.4869598
    • (2014) J. Chem. Phys. , vol.140 , pp. 18A301
    • Becke, A.D.1
  • 23
    • 34047127421 scopus 로고    scopus 로고
    • Generalized neural-network representation of high-dimensional potential-energy surfaces
    • Behler, J., and M. Parrinello, 2007, " Generalized neural-network representation of high-dimensional potential-energy surfaces," Phys. Rev. Lett. 98, 146401. PRLTAO 0031-9007 10.1103/PhysRevLett.98.146401
    • (2007) Phys. Rev. Lett. , vol.98 , pp. 146401
    • Behler, J.1    Parrinello, M.2
  • 24
    • 0038222523 scopus 로고    scopus 로고
    • Self-consistent mean-field models for nuclear structure
    • Bender, M., P. Heenen, and P.G. Reinhard, 2003, " Self-consistent mean-field models for nuclear structure," Rev. Mod. Phys. 75, 121-180. RMPHAT 0034-6861 10.1103/RevModPhys.75.121
    • (2003) Rev. Mod. Phys. , vol.75 , pp. 121-180
    • Bender, M.1    Heenen, P.2    Reinhard P, G.3
  • 25
    • 84904789708 scopus 로고    scopus 로고
    • Van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
    • Berland, K., C.A. Arter, V.R. Cooper, K. Lee, B.I. Lundqvist, E. Schröder, T. Thonhauser, and P. Hyldgaard, 2014, " Van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions," J. Chem. Phys. 140, 18A539. JCPSA6 0021-9606 10.1063/1.4871731
    • (2014) J. Chem. Phys. , vol.140 , pp. 18A539
    • Berland, K.1    Arter C, A.2    Cooper, R.3    Lee, K.4    Lundqvist B, I.5    Schröder, E.6    Thonhauser, T.7    Hyldgaard, P.8
  • 26
    • 0001368356 scopus 로고
    • Binding regions in diatomic molecules
    • Berlin, T., 1951, " Binding regions in diatomic molecules," J. Chem. Phys. 19, 208-213. JCPSA6 0021-9606 10.1063/1.1748161
    • (1951) J. Chem. Phys. , vol.19 , pp. 208-213
    • Berlin, T.1
  • 27
    • 34250905523 scopus 로고
    • Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit
    • Bloch, F., 1929, " Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit," Z. Phys. 57, 545-555. ZEPYAA 0044-3328 10.1007/BF01340281
    • (1929) Z. Phys. , vol.57 , pp. 545-555
    • Bloch, F.1
  • 28
    • 82655166333 scopus 로고    scopus 로고
    • Method to include explicit correlations into density-functional calculations based on density-matrix functional theory
    • Blöchl, P.E., C.F.J. Walther, and T. Pruschke, 2011, " Method to include explicit correlations into density-functional calculations based on density-matrix functional theory," Phys. Rev. B 84, 205101. PRBMDO 1098-0121 10.1103/PhysRevB.84.205101
    • (2011) Phys. Rev. B , vol.84 , pp. 205101
    • Blöchl, P.E.1    Walther C, F.J.2    Pruschke, T.3
  • 29
    • 0035309319 scopus 로고    scopus 로고
    • A new parametrization of exchange-correlation generalized gradient approximation functionals
    • Boese, A.D., and N.C. Handy, 2001, " A new parametrization of exchange-correlation generalized gradient approximation functionals," J. Chem. Phys. 114, 5497-5503. JCPSA6 0021-9606 10.1063/1.1347371
    • (2001) J. Chem. Phys. , vol.114 , pp. 5497-5503
    • Boese, A.D.1    Handy N, C.2
  • 30
    • 84872619319 scopus 로고    scopus 로고
    • Towards an exact description of electronic wavefunctions in real solids
    • Booth, G.H., A. Grueneis, G. Kresse, and A. Alavi, 2013, " Towards an exact description of electronic wavefunctions in real solids," Nature (London) 493, 365-370. NATUAS 0028-0836 10.1038/nature11770
    • (2013) Nature (London) , vol.493 , pp. 365-370
    • Booth, G.H.1    Grueneis, A.2    Kresse, G.3    Alavi, A.4
  • 31
    • 34250919060 scopus 로고
    • Zur Quantenmechanik der Stoßvorgänge
    • Born, M., 1926 a, " Zur Quantenmechanik der Stoßvorgänge," Z. Phys. 37, 863-867. ZEPYAA 0044-3328 10.1007/BF01397477
    • (1926) Z. Phys. , vol.37 , pp. 863-867
    • Born, M.1
  • 32
    • 34250934794 scopus 로고
    • Das Adiabatenprinzip in der Quantenmechanik
    • Born, M., 1926 b, " Das Adiabatenprinzip in der Quantenmechanik," Z. Phys. 40, 167-192. ZEPYAA 0044-3328 10.1007/BF01400360
    • (1926) Z. Phys. , vol.40 , pp. 167-192
    • Born, M.1
  • 33
    • 34250915197 scopus 로고
    • Beweis des Adiabatensatzes
    • Born, M., and V. Fock, 1928, " Beweis des Adiabatensatzes," Z. Phys. 51, 165-180. ZEPYAA 0044-3328 10.1007/BF01343193
    • (1928) Z. Phys. , vol.51 , pp. 165-180
    • Born, M.1    Fock, V.2
  • 34
    • 33947704666 scopus 로고    scopus 로고
    • Time-dependent density-functional theory for extended systems
    • Botti, S., A. Schindlmayr, R. Del Sole, and L. Reining, 2007, " Time-dependent density-functional theory for extended systems," Rep. Prog. Phys. 70, 357-407. RPPHAG 0034-4885 10.1088/0034-4885/70/3/R02
    • (2007) Rep. Prog. Phys. , vol.70 , pp. 357-407
    • Botti, S.1    Schindlmayr, A.2    Del Sole, R.3    Reining, L.4
  • 35
    • 84891841265 scopus 로고
    • Le champ self-consistent de Fock pour les électrons des métaux
    • Brillouin, L., 1934, " Le champ self-consistent de Fock pour les électrons des métaux," J. Phys. Radium 5, 413-418. JPRAAJ 0368-3842 10.1051/jphysrad:0193400508041300
    • (1934) J. Phys. Radium , vol.5 , pp. 413-418
    • Brillouin, L.1
  • 36
    • 84934312417 scopus 로고    scopus 로고
    • Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states
    • Brunk, E., and U. Rothlisberger, 2015, " Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states," Chem. Rev. 115, 6217-6263. CHREAY 0009-2665 10.1021/cr500628b
    • (2015) Chem. Rev. , vol.115 , pp. 6217-6263
    • Brunk, E.1    Rothlisberger, U.2
  • 37
    • 0037138925 scopus 로고    scopus 로고
    • An approximate exchange-correlation hole density as a functional of the natural orbitals
    • Buijse, M.A., and E.J. Baerends, 2002, " An approximate exchange-correlation hole density as a functional of the natural orbitals," Mol. Phys. 100, 401-421. MOPHAM 0026-8976 10.1080/00268970110070243
    • (2002) Mol. Phys. , vol.100 , pp. 401-421
    • Buijse, M.A.1    Baerends E, J.2
  • 38
    • 84860123425 scopus 로고    scopus 로고
    • Perspective on density functional theory
    • Burke, K., 2012, " Perspective on density functional theory," J. Chem. Phys. 136, 150901. JCPSA6 0021-9606 10.1063/1.4704546
    • (2012) J. Chem. Phys. , vol.136 , pp. 150901
    • Burke, K.1
  • 39
    • 24144452523 scopus 로고    scopus 로고
    • Time-dependent density functional theory: Past, present, and future
    • Burke, K., J. Werschnik, and E.K.U. Gross, 2005, " Time-dependent density functional theory: Past, present, and future," J. Chem. Phys. 123, 062206. JCPSA6 0021-9606 10.1063/1.1904586
    • (2005) J. Chem. Phys. , vol.123 , pp. 062206
    • Burke, K.1    Werschnik, J.2    Gross E, K.U.3
  • 40
    • 4243606192 scopus 로고
    • Unified approach for molecular dynamics and density functional theory
    • Car, R., and M. Parrinello, 1985, " Unified approach for molecular dynamics and density functional theory," Phys. Rev. Lett. 55, 2471-2474. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471-2474
    • Car, R.1    Parrinello, M.2
  • 41
    • 0036286854 scopus 로고    scopus 로고
    • The role and perspective of ab initio molecular dynamics in the study of biological systems
    • Carloni, P., U. Röthlisberger, and M. Parrinello, 2002, " The role and perspective of ab initio molecular dynamics in the study of biological systems," Acc. Chem. Res. 35, 455-464. ACHRE4 0001-4842 10.1021/ar010018u
    • (2002) Acc. Chem. Res. , vol.35 , pp. 455-464
    • Carloni, P.1    Röthlisberger, U.2    Parrinello, M.3
  • 42
    • 84877895209 scopus 로고    scopus 로고
    • Fluctuating parts of nuclear ground-state correlation energies
    • Carlsson, B.G., J. Toivanen, and U. von Barth, 2013, " Fluctuating parts of nuclear ground-state correlation energies," Phys. Rev. C 87, 054303. PRVCAN 0556-2813 10.1103/PhysRevC.87.054303
    • (2013) Phys. Rev. C , vol.87 , pp. 054303
    • Carlsson, B.G.1    Toivanen, J.2    Von Barth, U.3
  • 43
    • 33744691386 scopus 로고
    • Ground state of the electron gas by a stochastic method
    • Ceperley, D.M., and B.J. Alder, 1980, " Ground state of the electron gas by a stochastic method," Phys. Rev. Lett. 45, 566-569. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566-569
    • Ceperley, D.M.1    Alder B, J.2
  • 44
    • 0001067211 scopus 로고    scopus 로고
    • Optimized Lieb-Oxford bound for the exchange-correlation energy
    • Chan, G.K-L., and N.C. Handy, 1999, " Optimized Lieb-Oxford bound for the exchange-correlation energy," Phys. Rev. A 59, 3075-3077. PLRAAN 1050-2947 10.1103/PhysRevA.59.3075
    • (1999) Phys. Rev. A , vol.59 , pp. 3075-3077
    • Chan, G.K.-L.1    Handy, N.C.2
  • 45
    • 84872146656 scopus 로고    scopus 로고
    • On choosing the best density functional approximation
    • edited by M. Springborg (Royal Society of Chemistry, London), Vol., pp. [doi:]
    • Civalleri, B., D. Presti, R. Dovesi, and A. Savin, 2012, " On choosing the best density functional approximation," Chemical Modelling: Applications and Theory, edited by M. Springborg (Royal Society of Chemistry, London), Vol. 9, pp. 168-185 [doi: 10.1039/9781849734790-00168].
    • (2012) Chemical Modelling: Applications and Theory , vol.9 , pp. 168-185
    • Civalleri, B.1    Presti, D.2    Dovesi, R.3    Savin, A.4
  • 46
    • 15444366598 scopus 로고    scopus 로고
    • Linear response approach to the calculation of the effective interaction parameters in the (Equation presented) method
    • Cococcioni, M., and S. de Gironcoli, 2005, " Linear response approach to the calculation of the effective interaction parameters in the (Equation presented) method," Phys. Rev. B 71, 035105. PRBMDO 1098-0121 10.1103/PhysRevB.71.035105
    • (2005) Phys. Rev. B , vol.71 , pp. 035105
    • Cococcioni, M.1    De Gironcoli, S.2
  • 47
    • 41549157663 scopus 로고    scopus 로고
    • Fractional charge perspective on the band gap in density-functional theory
    • Cohen, A.J., P. Mori-Sánchez, and W. Yang, 2008 a, " Fractional charge perspective on the band gap in density-functional theory," Phys. Rev. B 77, 115123. PRBMDO 1098-0121 10.1103/PhysRevB.77.115123
    • (2008) Phys. Rev. B , vol.77 , pp. 115123
    • Cohen, A.J.1    Mori-Sánchez, P.2    Yang, W.3
  • 48
    • 49449097052 scopus 로고    scopus 로고
    • Insights into current limitations of density functional theory
    • Cohen, A.J., P. Mori-Sánchez, and W. Yang, 2008 b, " Insights into current limitations of density functional theory," Science 321, 792-794. SCIEAS 0036-8075 10.1126/science.1158722
    • (2008) Science , vol.321 , pp. 792-794
    • Cohen, A.J.1    Mori-Sánchez, P.2    Yang, W.3
  • 49
    • 0033534860 scopus 로고    scopus 로고
    • Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory
    • Colonna, F., and A. Savin, 1999, " Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory," J. Chem. Phys. 110, 2828-2835. JCPSA6 0021-9606 10.1063/1.478234
    • (1999) J. Chem. Phys. , vol.110 , pp. 2828-2835
    • Colonna, F.1    Savin, A.2
  • 51
    • 84940409935 scopus 로고    scopus 로고
    • (personal communication)
    • Curioni, A., 2013 (personal communication).
    • (2013)
    • Curioni, A.1
  • 52
    • 0000383211 scopus 로고
    • Weighted density functional theory of inhomogeneous liquids and the freezing transition
    • Curtin, W.A., and N.W. Ashcroft, 1985, " Weighted density functional theory of inhomogeneous liquids and the freezing transition," Phys. Rev. A 32, 2909-2919. PLRAAN 0556-2791 10.1103/PhysRevA.32.2909
    • (1985) Phys. Rev. A , vol.32 , pp. 2909-2919
    • Curtin, W.A.1    Ashcroft N, W.2
  • 53
    • 0003418142 scopus 로고
    • Letter to J.D. Hooker, 1 February 1871
    • edited by F. Darwin (John Murray, London)
    • Darwin, C., 1887, " Letter to J.D. Hooker, 1 February 1871," in The Life and Letters of Charles Darwin, Vol. 3, edited by F. Darwin (John Murray, London), p. 18.
    • (1887) The Life and Letters of Charles Darwin , vol.3 , pp. 18
    • Darwin, C.1
  • 54
    • 4243072904 scopus 로고
    • Ground-states of constrained systems - Application to cerium impurities
    • Dederichs, P.H., S. Blügel, R. Zeller, and H. Akai, 1984, " Ground-states of constrained systems-application to cerium impurities," Phys. Rev. Lett. 53, 2512-2515. PRLTAO 0031-9007 10.1103/PhysRevLett.53.2512
    • (1984) Phys. Rev. Lett. , vol.53 , pp. 2512-2515
    • Dederichs, P.H.1    Blügel, S.2    Zeller, R.3    Akai, H.4
  • 55
    • 84870618247 scopus 로고    scopus 로고
    • Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo
    • Delle Site, L., L.M. Ghiringhelli, and D.M. Ceperley, 2013, " Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo," Int. J. Quantum Chem. 113, 155-160. IJQCB2 0020-7608 10.1002/qua.24321
    • (2013) Int. J. Quantum Chem. , vol.113 , pp. 155-160
    • Delle Site, L.1    Ghiringhelli L, M.2    Ceperley D, M.3
  • 56
    • 3242718844 scopus 로고    scopus 로고
    • Van der Waals density functional for general geometries
    • Dion, M., H. Rydberg, E Schröder, D.C. Langreth, and B.I. Lundqvist, 2004, " Van der Waals density functional for general geometries," Phys. Rev. Lett. 92, 246401. PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401
    • (2004) Phys. Rev. Lett. , vol.92 , pp. 246401
    • Dion, M.1    Rydberg, H.2    Schröder, E.3    Langreth D, C.4    Lundqvist B, I.5
  • 57
    • 0001629861 scopus 로고
    • Quantum mechanics of many-electron systems
    • Dirac, P.A.M., 1929 a, " Quantum mechanics of many-electron systems," Proc. R. Soc. A 123, 714-733. PRLAAZ 1364-5021 10.1098/rspa.1929.0094
    • (1929) Proc. R. Soc. A , vol.123 , pp. 714-733
    • Dirac, P.A.M.1
  • 58
    • 84913347834 scopus 로고
    • The basis of statistical quantum mechanics
    • Dirac, P.A.M., 1929 b, " The basis of statistical quantum mechanics," Math. Proc. Cambridge Philos. Soc. 25, 62-66. 10.1017/S0305004100018570 MPCPCO 0305-0041
    • (1929) Math. Proc. Cambridge Philos. Soc. , vol.25 , pp. 62-66
    • Dirac, P.A.M.1
  • 59
    • 84959186380 scopus 로고
    • Note on exchange phenomena in the Thomas atom
    • Dirac, P.A.M., 1930 a, " Note on exchange phenomena in the Thomas atom," Math. Proc. Cambridge Philos. Soc. 26, 376-385. 10.1017/S0305004100016108 MPCPCO 0305-0041
    • (1930) Math. Proc. Cambridge Philos. Soc. , vol.26 , pp. 376-385
    • Dirac, P.A.M.1
  • 60
    • 34548741287 scopus 로고
    • On the annihilation of electrons and protons
    • Dirac, P.A.M., 1930 b, " On the annihilation of electrons and protons," Math. Proc. Cambridge Philos. Soc. 26, 361-375. 10.1017/S0305004100016091 MPCPCO 0305-0041
    • (1930) Math. Proc. Cambridge Philos. Soc. , vol.26 , pp. 361-375
    • Dirac, P.A.M.1
  • 61
    • 84900438300 scopus 로고    scopus 로고
    • Many-body van der Waals interactions in molecules and condensed matter
    • DiStasio, Jr., R.A., V.V. Gobre, and A. Tkatchenko, 2014, " Many-body van der Waals interactions in molecules and condensed matter," J. Phys. Condens. Matter 26, 213202. JCOMEL 0953-8984 10.1088/0953-8984/26/21/213202
    • (2014) J. Phys. Condens. Matter , vol.26 , pp. 213202
    • DiStasio, R.A.1    Gobre, V.2    Tkatchenko, A.3
  • 62
    • 0000352612 scopus 로고    scopus 로고
    • Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional
    • Dobson, J.F., and B.P. Dinte, 1996, " Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional," Phys. Rev. Lett. 76, 1780-1783. PRLTAO 0031-9007 10.1103/PhysRevLett.76.1780
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 1780-1783
    • Dobson, J.F.1    Dinte B, P.2
  • 63
    • 84856935244 scopus 로고    scopus 로고
    • Calculation of dispersion energies
    • Dobson, J.F., and T. Gould, 2012, " Calculation of dispersion energies," J. Phys. Condens. Matter 24, 073201. JCOMEL 0953-8984 10.1088/0953-8984/24/7/073201
    • (2012) J. Phys. Condens. Matter , vol.24 , pp. 073201
    • Dobson, J.F.1    Gould, T.2
  • 64
    • 0001401905 scopus 로고    scopus 로고
    • Successful test of a seamless van der Waals density functional
    • Dobson, J.F., and J. Wang, 1999, " Successful test of a seamless van der Waals density functional," Phys. Rev. Lett. 82, 2123-2126. PRLTAO 0031-9007 10.1103/PhysRevLett.82.2123
    • (1999) Phys. Rev. Lett. , vol.82 , pp. 2123-2126
    • Dobson, J.F.1    Wang, J.2
  • 66
    • 70350735957 scopus 로고    scopus 로고
    • Toward ab initio density functional theory for nuclei
    • Drut, J.E., R.J. Furnstahl, and L. Platter, 2010, " Toward ab initio density functional theory for nuclei," Prog. Part. Nucl. Phys. 64, 120-168. PPNPDB 0146-6410 10.1016/j.ppnp.2009.09.001
    • (2010) Prog. Part. Nucl. Phys. , vol.64 , pp. 120-168
    • Drut, J.E.1    Furnstahl R, J.2    Platter, L.3
  • 67
    • 79961114675 scopus 로고    scopus 로고
    • Exact-exchange density functional theory for neutron drops
    • Drut, J.E., and L. Platter, 2011, " Exact-exchange density functional theory for neutron drops," Phys. Rev. C 84, 014318. PRVCAN 0556-2813 10.1103/PhysRevC.84.014318
    • (2011) Phys. Rev. C , vol.84 , pp. 014318
    • Drut, J.E.1    Platter, L.2
  • 68
    • 0001202687 scopus 로고
    • First-row diatomic molecules and local density models
    • Dunlap, B.I., J.W.D. Connolly, and J.R. Sabin, 1979 a, " First-row diatomic molecules and local density models," J. Chem. Phys. 71, 4993-4999. JCPSA6 0021-9606 10.1063/1.438313
    • (1979) J. Chem. Phys. , vol.71 , pp. 4993-4999
    • Dunlap, B.I.1    Connolly J, W.D.2    Sabin J, R.3
  • 69
    • 36749106524 scopus 로고
    • Some approximations in applications of (Equation presented) theory
    • Dunlap, B.I., J.W.D. Connolly, and J.R. Sabin, 1979 b, " Some approximations in applications of (Equation presented) theory," J. Chem. Phys. 71, 3396-3402. JCPSA6 0021-9606 10.1063/1.438728
    • (1979) J. Chem. Phys. , vol.71 , pp. 3396-3402
    • Dunlap, B.I.1    Connolly J, W.D.2    Sabin J, R.3
  • 70
    • 84880630343 scopus 로고
    • Adiabatische Invarianten und Quantentheorie
    • Ehrenfest, P., 1916, " Adiabatische Invarianten und Quantentheorie," Ann. Phys. (Leipzig) 356, 327-352. ANPYA2 0003-3804 10.1002/andp.19163561905
    • (1916) Ann. Phys. (Leipzig) , vol.356 , pp. 327-352
    • Ehrenfest, P.1
  • 71
    • 34250930798 scopus 로고
    • Bemerkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb der Quantenmechanik
    • Ehrenfest, P., 1927, " Bemerkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb der Quantenmechanik," Z. Phys. 45, 455-457. ZEPYAA 0044-3328 10.1007/BF01329203
    • (1927) Z. Phys. , vol.45 , pp. 455-457
    • Ehrenfest, P.1
  • 73
    • 0030582805 scopus 로고    scopus 로고
    • Construction of the adiabatic connection
    • Ernzerhof, M., 1996, " Construction of the adiabatic connection," Chem. Phys. Lett. 263, 499-506. CHPLBC 0009-2614 10.1016/S0009-2614(96)01225-0
    • (1996) Chem. Phys. Lett. , vol.263 , pp. 499-506
    • Ernzerhof, M.1
  • 74
    • 84855574249 scopus 로고    scopus 로고
    • Electron correlation methods based on the random phase approximation
    • Eshuis, H., J.E. Bates, and F. Furche, 2012, " Electron correlation methods based on the random phase approximation," Theor. Chem. Acc. 131, 1084. TCACFW 1432-881X 10.1007/s00214-011-1084-8
    • (2012) Theor. Chem. Acc. , vol.131 , pp. 1084
    • Eshuis, H.1    Bates J, E.2    Furche, F.3
  • 75
    • 0018446914 scopus 로고
    • The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids
    • Evans, R., 1979, " The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids," Adv. Phys. 28, 143-200. ADPHAH 0001-8732 10.1080/00018737900101365
    • (1979) Adv. Phys. , vol.28 , pp. 143-200
    • Evans, R.1
  • 76
    • 0002245425 scopus 로고
    • Density functionals in the theory of nonuniform fluids
    • edited by D. Henderson (Marcel Dekker, New York), pp.
    • Evans, R., 1992, " Density functionals in the theory of nonuniform fluids," in Fundamentals of Inhomogeneous Liquids, edited by D. Henderson (Marcel Dekker, New York), pp. 85-175.
    • (1992) Fundamentals of Inhomogeneous Liquids , pp. 85-175
    • Evans, R.1
  • 78
    • 0001473913 scopus 로고
    • Un metodo statistico per la determinazione di alcune prioprietà dell'atomo
    • Fermi, E., 1927, " Un metodo statistico per la determinazione di alcune prioprietà dell'atomo," Rend. Accad. Naz. Lincei 6, 602-607. AANLAW 0001-4435
    • (1927) Rend. Accad. Naz. Lincei , vol.6 , pp. 602-607
    • Fermi, E.1
  • 79
    • 33846238566 scopus 로고
    • Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente
    • Fermi, E., 1928, " Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente," Z. Phys. 48, 73-79. ZEPYAA 0044-3328 10.1007/BF01351576
    • (1928) Z. Phys. , vol.48 , pp. 73-79
    • Fermi, E.1
  • 80
    • 34547564932 scopus 로고
    • Forces in molecules
    • Feynman, R.P., 1939, " Forces in molecules," Phys. Rev. 56, 340-343. PHRVAO 0031-899X 10.1103/PhysRev.56.340
    • (1939) Phys. Rev. , vol.56 , pp. 340-343
    • Feynman, R.P.1
  • 81
    • 34250926854 scopus 로고
    • Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems
    • Fock, V., 1930, " Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems," Z. Phys. 61, 126-148. ZEPYAA 0044-3328 10.1007/BF01340294
    • (1930) Z. Phys. , vol.61 , pp. 126-148
    • Fock, V.1
  • 82
    • 36849104018 scopus 로고
    • Floating spherical Gaussian orbital model of molecular structure
    • Frost, A.A., 1967, " Floating spherical Gaussian orbital model of molecular structure," J. Chem. Phys. 47, 3707-3713. JCPSA6 0021-9606 10.1063/1.1701524
    • (1967) J. Chem. Phys. , vol.47 , pp. 3707-3713
    • Frost, A.A.1
  • 83
    • 31544458461 scopus 로고    scopus 로고
    • The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
    • Furche, F., and J.P. Perdew, 2006, " The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry," J. Chem. Phys. 124, 044103. JCPSA6 0021-9606 10.1063/1.2162161
    • (2006) J. Chem. Phys. , vol.124 , pp. 044103
    • Furche, F.1    Perdew J, P.2
  • 84
    • 0000236776 scopus 로고
    • Über eine Approximation des Hartree-Fock'schen Potentials durch eine universelle Potentialfunktion
    • Gáspár, R., 1954, " Über eine Approximation des Hartree-Fock'schen Potentials durch eine universelle Potentialfunktion," Acta Phys. Hung. 3, 263-286. APHUE2 0231-4428 10.1007/BF03156228
    • (1954) Acta Phys. Hung. , vol.3 , pp. 263-286
    • Gáspár, R.1
  • 85
    • 0030528685 scopus 로고    scopus 로고
    • Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
    • Georges, A., G. Kotliar, W. Krauth, and M.J. Rozenberg, 1996, " Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions," Rev. Mod. Phys. 68, 13-125. RMPHAT 0034-6861 10.1103/RevModPhys.68.13
    • (1996) Rev. Mod. Phys. , vol.68 , pp. 13-125
    • Georges, A.1    Kotliar, G.2    Krauth, W.3    Rozenberg M, J.4
  • 86
    • 84874526997 scopus 로고    scopus 로고
    • Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems
    • Giesbertz, K.J.H., R. van Leeuwen, and U. von Barth, 2013, " Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems," Phys. Rev. A 87, 022514. PLRAAN 1050-2947 10.1103/PhysRevA.87.022514
    • (2013) Phys. Rev. A , vol.87 , pp. 022514
    • Giesbertz, K.J.H.1    Van Leeuwen, R.2    Von Barth, U.3
  • 87
    • 0000630643 scopus 로고
    • Hohenberg-Kohn theorem for nonlocal external potentials
    • Gilbert, T.L., 1975, " Hohenberg-Kohn theorem for nonlocal external potentials," Phys. Rev. B 12, 2111-2120. PLRBAQ 0556-2805 10.1103/PhysRevB.12.2111
    • (1975) Phys. Rev. B , vol.12 , pp. 2111-2120
    • Gilbert, T.L.1
  • 88
    • 0001539223 scopus 로고    scopus 로고
    • Obituary: Density functional theory (1927-1993)
    • Gill, P.M.W., 2001, " Obituary: density functional theory (1927-1993)," Aust. J. Chem. 54, 661-662. AJCHAS 0004-9425 10.1071/CH02049
    • (2001) Aust. J. Chem. , vol.54 , pp. 661-662
    • Gill, P.M.W.1
  • 89
    • 84990673642 scopus 로고
    • An investigation of the performance of a hybrid of Hartree-Fock and density functional theory
    • Issue, pp.
    • Gill, P.M.W., B.G. Johnson, J.A. Pople, and M.J. Frisch, 1992, " An investigation of the performance of a hybrid of Hartree-Fock and density functional theory," Int. J. Quantum Chem., Quantum Chem. Symp., Vol. 44, Issue S26, pp. 319-331. IJQSDI 0161-3642 10.1002/qua.560440828
    • (1992) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.44 , Issue.S26 , pp. 319-331
    • Gill, P.M.W.1    Johnson B, G.2    Pople J, A.3    Frisch M, J.4
  • 90
    • 70349931681 scopus 로고    scopus 로고
    • Density-functional theory for strongly interacting electrons
    • Gori-Giorgi, P., M. Seidl, and G. Vignale, 2009, " Density-functional theory for strongly interacting electrons," Phys. Rev. Lett. 103, 166402. PRLTAO 0031-9007 10.1103/PhysRevLett.103.166402
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 166402
    • Gori-Giorgi, P.1    Seidl, M.2    Vignale, G.3
  • 91
    • 0000857501 scopus 로고    scopus 로고
    • Hybrid schemes combining the Hartree-Fock method and density-functional theory: Underlying formalism and properties of correlation functionals
    • Görling, A., and M. Levy, 1997, " Hybrid schemes combining the Hartree-Fock method and density-functional theory: Underlying formalism and properties of correlation functionals," J. Chem. Phys. 106, 2675-2680. JCPSA6 0021-9606 10.1063/1.473369
    • (1997) J. Chem. Phys. , vol.106 , pp. 2675-2680
    • Görling, A.1    Levy, M.2
  • 92
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • Grimme, S., 2006, " Semiempirical GGA-type density functional constructed with a long-range dispersion correction," J. Comput. Chem. 27, 1787-1799. JCCHDD 0192-8651 10.1002/jcc.20495
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 93
    • 77951680464 scopus 로고    scopus 로고
    • A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
    • Grimme, S., J. Antony, S. Ehrlich, and H. Krieg, 2010, " A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu," J. Chem. Phys. 132, 154104. JCPSA6 0021-9606 10.1063/1.3382344
    • (2010) J. Chem. Phys. , vol.132 , pp. 154104
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 94
    • 20844432764 scopus 로고    scopus 로고
    • An improved density matrix functional by physically motivated repulsive corrections
    • Gritsenko, O., K. Pernal, and E.J. Baerends, 2005, " An improved density matrix functional by physically motivated repulsive corrections," J. Chem. Phys. 122, 204102. JCPSA6 0021-9606 10.1063/1.1906203
    • (2005) J. Chem. Phys. , vol.122 , pp. 204102
    • Gritsenko, O.1    Pernal, K.2    Baerends E, J.3
  • 95
    • 0001668460 scopus 로고    scopus 로고
    • Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree-Fock based ones and generalized gradient approximations for the molecules (Equation presented), (Equation presented), (Equation presented)
    • Gritsenko, O.V., P.R.T. Schipper, and E.J. Baerends, 1997, " Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree-Fock based ones and generalized gradient approximations for the molecules (Equation presented), (Equation presented), (Equation presented)," J. Chem. Phys. 107, 5007-5015. JCPSA6 0021-9606 10.1063/1.474864
    • (1997) J. Chem. Phys. , vol.107 , pp. 5007-5015
    • Gritsenko, O.V.1    Schipper P, R.T.2    Baerends E, J.3
  • 96
    • 43449130729 scopus 로고    scopus 로고
    • Ettore Majorana's forgotten publication on the Thomas-Fermi model
    • Guerra, F., and N. Robotti, 2008, " Ettore Majorana's forgotten publication on the Thomas-Fermi model," Phys. Perspect. 10, 56-76. 10.1007/s00016-007-0340-8
    • (2008) Phys. Perspect. , vol.10 , pp. 56-76
    • Guerra, F.1    Robotti, N.2
  • 97
    • 33744579730 scopus 로고
    • Muffin-tin orbitals and the total energy of atomic clusters
    • Gunnarsson, O., J. Harris, and R.O. Jones, 1977, " Muffin-tin orbitals and the total energy of atomic clusters," Phys. Rev. B 15, 3027-3038. PLRBAQ 0556-2805 10.1103/PhysRevB.15.3027
    • (1977) Phys. Rev. B , vol.15 , pp. 3027-3038
    • Gunnarsson, O.1    Harris, J.2    Jones R, O.3
  • 98
    • 84987111911 scopus 로고
    • Spin-density functional formalism for quantum-mechanical calculations - Test on diatomic molecules with an efficient numerical method
    • Gunnarsson, O., and P. Johansson, 1976, " Spin-density functional formalism for quantum-mechanical calculations-Test on diatomic molecules with an efficient numerical method," Int. J. Quantum Chem. 10, 307-323. IJQCB2 0020-7608 10.1002/qua.560100210
    • (1976) Int. J. Quantum Chem. , vol.10 , pp. 307-323
    • Gunnarsson, O.1    Johansson, P.2
  • 99
    • 84957124445 scopus 로고
    • Density functional calculations for atoms, molecules, and clusters
    • Gunnarsson, O., and R.O. Jones, 1980, " Density functional calculations for atoms, molecules, and clusters," Phys. Scr. 21, 394-401. PHSTBO 0031-8949 10.1088/0031-8949/21/3-4/027
    • (1980) Phys. Scr. , vol.21 , pp. 394-401
    • Gunnarsson, O.1    Jones R, O.2
  • 100
    • 0019478356 scopus 로고
    • Self-interaction corrections in the density functional formalism
    • Gunnarsson, O., and R.O. Jones, 1981, " Self-interaction corrections in the density functional formalism," Solid State Commun. 37, 249-252. SSCOA4 0038-1098 10.1016/0038-1098(81)91023-1
    • (1981) Solid State Commun. , vol.37 , pp. 249-252
    • Gunnarsson, O.1    Jones R, O.2
  • 101
    • 0000298616 scopus 로고
    • Total energy differences - Sources of error in local-density approximations
    • Gunnarsson, O., and R.O. Jones, 1985, " Total energy differences-sources of error in local-density approximations," Phys. Rev. B 31, 7588-7602. PRBMDO 0163-1829 10.1103/PhysRevB.31.7588
    • (1985) Phys. Rev. B , vol.31 , pp. 7588-7602
    • Gunnarsson, O.1    Jones R, O.2
  • 102
    • 33646621026 scopus 로고
    • Descriptions of exchange and correlation effects in inhomogeneous electron systems
    • Gunnarsson, O., M. Jonson, and B.I. Lundqvist, 1979, " Descriptions of exchange and correlation effects in inhomogeneous electron systems," Phys. Rev. B 20, 3136-3164. PRBMDO 0163-1829 10.1103/PhysRevB.20.3136
    • (1979) Phys. Rev. B , vol.20 , pp. 3136-3164
    • Gunnarsson, O.1    Jonson, M.2    Lundqvist B, I.3
  • 103
    • 25544474582 scopus 로고
    • Exchange and correlation in atoms, molecules, and solids by spin-density functional formalism
    • Gunnarsson, O., and B.I. Lundqvist, 1976, " Exchange and correlation in atoms, molecules, and solids by spin-density functional formalism," Phys. Rev. B 13, 4274-4298. PLRBAQ 0556-2805 10.1103/PhysRevB.13.4274
    • (1976) Phys. Rev. B , vol.13 , pp. 4274-4298
    • Gunnarsson, O.1    Lundqvist B, I.2
  • 104
    • 34250917209 scopus 로고
    • Das Verhalten von Atomen im magnetischen Drehfeld
    • Güttinger, P., 1931, " Das Verhalten von Atomen im magnetischen Drehfeld," Z. Phys. 73, 169-184. ZEPYAA 0044-3328 10.1007/BF01351211
    • (1931) Z. Phys. , vol.73 , pp. 169-184
    • Güttinger, P.1
  • 105
    • 84940409936 scopus 로고    scopus 로고
    • Abstract, 223rd National Meeting of the American Chemical Society, Orlando, FL
    • Handy, N.C., 2002, " Understanding electron correlation," Abstract, 223rd National Meeting of the American Chemical Society, Orlando, FL.
    • (2002) Understanding Electron Correlation
    • Handy, N.C.1
  • 106
    • 67449124350 scopus 로고    scopus 로고
    • The importance of Colle-Salvetti for computational density functional theory
    • Handy, N.C., 2009, " The importance of Colle-Salvetti for computational density functional theory," Theor. Chem. Acc. 123, 165-169. TCACFW 1432-881X 10.1007/s00214-009-0522-3
    • (2009) Theor. Chem. Acc. , vol.123 , pp. 165-169
    • Handy, N.C.1
  • 107
    • 0000103835 scopus 로고
    • Orthonormal orbitals for the representation of an arbitrary density
    • Harriman, J.E., 1981, " Orthonormal orbitals for the representation of an arbitrary density," Phys. Rev. A 24, 680-682. PLRAAN 0556-2791 10.1103/PhysRevA.24.680
    • (1981) Phys. Rev. A , vol.24 , pp. 680-682
    • Harriman, J.E.1
  • 108
    • 0000665709 scopus 로고
    • Adiabatic-connection approach to Kohn-Sham theory
    • Harris, J., 1984, " Adiabatic-connection approach to Kohn-Sham theory," Phys. Rev. A 29, 1648-1659. PLRAAN 0556-2791 10.1103/PhysRevA.29.1648
    • (1984) Phys. Rev. A , vol.29 , pp. 1648-1659
    • Harris, J.1
  • 109
    • 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, 1770-1779. PRBMDO 0163-1829 10.1103/PhysRevB.31.1770
    • (1985) Phys. Rev. B , vol.31 , pp. 1770-1779
    • Harris, J.1
  • 110
    • 0001293880 scopus 로고
    • Surface energy of a bounded electron gas
    • Harris, J., and R.O. Jones, 1974, " Surface energy of a bounded electron gas," J. Phys. F 4, 1170-1186. JPFMAT 0305-4608 10.1088/0305-4608/4/8/013
    • (1974) J. Phys. F , vol.4 , pp. 1170-1186
    • Harris, J.1    Jones R, O.2
  • 111
    • 4043126279 scopus 로고
    • Bonding trends in the group-IV A dimers (Equation presented)
    • Harris, J., and R.O. Jones, 1979 a, " Bonding trends in the group-IV A dimers (Equation presented)," Phys. Rev. A 19, 1813-1818. PLRAAN 0556-2791 10.1103/PhysRevA.19.1813
    • (1979) Phys. Rev. A , vol.19 , pp. 1813-1818
    • Harris, J.1    Jones R, O.2
  • 112
    • 0000311282 scopus 로고
    • Density functional theory and molecular binding. 3. Iron-series dimers
    • Harris, J., and R.O. Jones, 1979 b, " Density functional theory and molecular binding. 3. Iron-series dimers," J. Chem. Phys. 70, 830-841. JCPSA6 0021-9606 10.1063/1.437516
    • (1979) J. Chem. Phys. , vol.70 , pp. 830-841
    • Harris, J.1    Jones R, O.2
  • 113
    • 84956767824 scopus 로고
    • The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods
    • Hartree, D.R., 1928 a, " The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods," Math. Proc. Cambridge Philos. Soc. 24, 89-110. 10.1017/S0305004100011919 MPCPCO 0305-0041
    • (1928) Math. Proc. Cambridge Philos. Soc. , vol.24 , pp. 89-110
    • Hartree, D.R.1
  • 114
    • 84932819436 scopus 로고
    • The wave mechanics of an atom with a non-Coulomb central field. Part II. Some results and discussion
    • Hartree, D.R., 1928 b, " The wave mechanics of an atom with a non-Coulomb central field. Part II. Some results and discussion," Math. Proc. Cambridge Philos. Soc. 24, 111-132. 10.1017/S0305004100011920 MPCPCO 0305-0041
    • (1928) Math. Proc. Cambridge Philos. Soc. , vol.24 , pp. 111-132
    • Hartree, D.R.1
  • 116
    • 0001125861 scopus 로고
    • Time-dependent Hellmann-Feynman theorems
    • Hayes, E.F., and R.G. Parr, 1965, " Time-dependent Hellmann-Feynman theorems," J. Chem. Phys. 43, 1831-1832. JCPSA6 0021-9606 10.1063/1.1697020
    • (1965) J. Chem. Phys. , vol.43 , pp. 1831-1832
    • Hayes, E.F.1    Parr R, G.2
  • 117
    • 3042989856 scopus 로고
    • A molecular theory for the solid-liquid interface
    • Haymet, A.D.J., and D.W. Oxtoby, 1981, " A molecular theory for the solid-liquid interface," J. Chem. Phys. 74, 2559-2565. JCPSA6 0021-9606 10.1063/1.441326
    • (1981) J. Chem. Phys. , vol.74 , pp. 2559-2565
    • Haymet, A.D.J.1    Oxtoby D, W.2
  • 118
    • 7444220360 scopus 로고
    • Self-consistent molecular Hartree-Fock-Slater calculations IV. Electron densities, spectroscopic constants, and proton affinities of some small molecules
    • Heijser, W., A.T. van Kessel, and E.J. Baerends, 1976, " Self-consistent molecular Hartree-Fock-Slater calculations IV. Electron densities, spectroscopic constants, and proton affinities of some small molecules," Chem. Phys. 16, 371-379. CMPHC2 0301-0104 10.1016/0301-0104(76)80083-3
    • (1976) Chem. Phys. , vol.16 , pp. 371-379
    • Heijser, W.1    Van Kessel A, T.2    Baerends E, J.3
  • 119
    • 84940392953 scopus 로고    scopus 로고
    • (Equation presented) Newsletter, Ab initio (from Electronic Structure), Calculations of Complex Processes in Materials, []
    • Heine, V., 2002, " European collaboration in ab-initio computer simulations," (Equation presented) Newsletter, Ab initio (from Electronic Structure), Calculations of Complex Processes in Materials 50, 7-19 [http://www.psi-k.net/download/newsletters/newsletter-50.pdf].
    • (2002) European Collaboration in Ab-initio Computer Simulations , vol.50 , pp. 7-19
    • Heine, V.1
  • 120
    • 34250917852 scopus 로고
    • Zur Rolle der kinetischen Energie für die zwischenatomaren Kräfte
    • Hellmann, H., 1933, " Zur Rolle der kinetischen Energie für die zwischenatomaren Kräfte," Z. Phys. 85, 180-190. ZEPYAA 0044-3328 10.1007/BF01342053
    • (1933) Z. Phys. , vol.85 , pp. 180-190
    • Hellmann, H.1
  • 122
    • 0014491693 scopus 로고
    • Improved statistical exchange approximation for inhomogeneous many-electron systems
    • Herman, F., J.P. Van Dyke, and I.B. Ortenburger, 1969, " Improved statistical exchange approximation for inhomogeneous many-electron systems," Phys. Rev. Lett. 22, 807-811. PRLTAO 0031-9007 10.1103/PhysRevLett.22.807
    • (1969) Phys. Rev. Lett. , vol.22 , pp. 807-811
    • Herman, F.1    Van Dyke J, P.2    Ortenburger, B.3
  • 123
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid functionals based on a screened Coulomb potential
    • Heyd, J., G.E. Scuseria, and M. Ernzerhof, 2003, " Hybrid functionals based on a screened Coulomb potential," J. Chem. Phys. 118, 8207-8215. JCPSA6 0021-9606 10.1063/1.1564060
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria G, E.2    Ernzerhof, M.3
  • 124
    • 84940409937 scopus 로고
    • (personal communication)
    • Hoffmann, R., 1977 (personal communication).
    • (1977)
    • Hoffmann, R.1
  • 125
    • 10644250257 scopus 로고
    • Inhomogeneous Electron Gas
    • Hohenberg, P., and W. Kohn, 1964, " Inhomogeneous Electron Gas," Phys. Rev. B 136, B864-B871. PRBMDO 1098-0121 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. B , vol.136 , pp. B864-B871
    • Hohenberg, P.1    Kohn, W.2
  • 126
    • 0000433234 scopus 로고
    • The electrostatic calculation of molecular energies. I. Methods of calculating molecular energies
    • Hurley, A.C., 1954 a, " The electrostatic calculation of molecular energies. I. Methods of calculating molecular energies," Proc. R. Soc. A 226, 170-178. PRLAAZ 1364-5021 10.1098/rspa.1954.0246
    • (1954) Proc. R. Soc. A , vol.226 , pp. 170-178
    • Hurley, A.C.1
  • 127
    • 0000464628 scopus 로고
    • The electrostatic calculation of molecular energies. II. Approximate wave functions and the electrostatic method
    • Hurley, A.C., 1954 b, " The electrostatic calculation of molecular energies. II. Approximate wave functions and the electrostatic method," Proc. R. Soc. A 226, 179-192. PRLAAZ 1364-5021 10.1098/rspa.1954.0247
    • (1954) Proc. R. Soc. A , vol.226 , pp. 179-192
    • Hurley, A.C.1
  • 128
    • 0000433234 scopus 로고
    • The electrostatic calculation of molecular energies. III. The binding energies of saturated molecules
    • Hurley, A.C., 1954 c, " The electrostatic calculation of molecular energies. III. The binding energies of saturated molecules," Proc. R. Soc. A 226, 193-205. PRLAAZ 1364-5021 10.1098/rspa.1954.0248
    • (1954) Proc. R. Soc. A , vol.226 , pp. 193-205
    • Hurley, A.C.1
  • 129
    • 0000857055 scopus 로고    scopus 로고
    • Metal-insulator transitions
    • Imada, M., A. Fujimori, and Y. Tokura, 1998, " Metal-insulator transitions," Rev. Mod. Phys. 70, 1039-1263. RMPHAT 0034-6861 10.1103/RevModPhys.70.1039
    • (1998) Rev. Mod. Phys. , vol.70 , pp. 1039-1263
    • Imada, M.1    Fujimori, A.2    Tokura, Y.3
  • 130
    • 84872014575 scopus 로고    scopus 로고
    • Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies
    • Isegawa, M., R. Peverati, and D.G. Truhlar, 2012, " Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies," J. Chem. Phys. 137, 244104. JCPSA6 0021-9606 10.1063/1.4769078
    • (2012) J. Chem. Phys. , vol.137 , pp. 244104
    • Isegawa, M.1    Peverati, R.2    Truhlar D, G.3
  • 131
    • 0000102988 scopus 로고
    • Preliminary results on the performance of a family of density functional methods
    • Johnson, B.G., P.M.W. Gill, and J.A. Pople, 1992, " Preliminary results on the performance of a family of density functional methods," J. Chem. Phys. 97, 7846-7848. JCPSA6 0021-9606 10.1063/1.463975
    • (1992) J. Chem. Phys. , vol.97 , pp. 7846-7848
    • Johnson, B.G.1    Gill P, M.W.2    Pople J, A.3
  • 132
    • 16444375810 scopus 로고
    • The performance of a family of density functional methods
    • Johnson, B.G., P.M.W. Gill, and J.A. Pople, 1993, " The performance of a family of density functional methods," J. Chem. Phys. 98, 5612-5626. JCPSA6 0021-9606 10.1063/1.464906
    • (1993) J. Chem. Phys. , vol.98 , pp. 5612-5626
    • Johnson, B.G.1    Gill P, M.W.2    Pople J, A.3
  • 133
    • 0000851293 scopus 로고
    • Generalized van der Waals theory. 6. Application to adsorption
    • Johnson, M., and S. Nordholm, 1981, " Generalized van der Waals theory. 6. Application to adsorption," J. Chem. Phys. 75, 1953-1957. JCPSA6 0021-9606 10.1063/1.442220
    • (1981) J. Chem. Phys. , vol.75 , pp. 1953-1957
    • Johnson, M.1    Nordholm, S.2
  • 134
    • 0000327514 scopus 로고
    • Molecular bonding in group IIA dimers (Equation presented)
    • Jones, R.O., 1979, " Molecular bonding in group IIA dimers (Equation presented)," J. Chem. Phys. 71, 1300-1308. JCPSA6 0021-9606 10.1063/1.438430
    • (1979) J. Chem. Phys. , vol.71 , pp. 1300-1308
    • Jones, R.O.1
  • 135
    • 36749119548 scopus 로고
    • Density functional calculations for low-lying states of (Equation presented)
    • Jones, R.O., 1983, " Density functional calculations for low-lying states of (Equation presented)," J. Chem. Phys. 79, 1885-1890. JCPSA6 0021-9606 10.1063/1.445965
    • (1983) J. Chem. Phys. , vol.79 , pp. 1885-1890
    • Jones, R.O.1
  • 136
    • 84940373586 scopus 로고
    • Das Dichtefunktional - Die Methode zur Berechnung von Bindungseigenschaften?
    • Jones, R.O., 1984 a, " Das Dichtefunktional-die Methode zur Berechnung von Bindungseigenschaften?," Phys. Bl. 40, 149-152. PHBLAG 0031-9279 10.1002/phbl.19840400607
    • (1984) Phys. Bl. , vol.40 , pp. 149-152
    • Jones, R.O.1
  • 137
    • 35949015333 scopus 로고
    • Density functional calculations for ozone - Striking results for an important molecule
    • Jones, R.O., 1984 b, " Density functional calculations for ozone-striking results for an important molecule," Phys. Rev. Lett. 52, 2002-2005. PRLTAO 0031-9007 10.1103/PhysRevLett.52.2002
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 2002-2005
    • Jones, R.O.1
  • 138
    • 0013663977 scopus 로고
    • Energy surfaces of low-lying states of (Equation presented) and (Equation presented)
    • Jones, R.O., 1985, " Energy surfaces of low-lying states of (Equation presented) and (Equation presented)," J. Chem. Phys. 82, 325-332. JCPSA6 0021-9606 10.1063/1.448804
    • (1985) J. Chem. Phys. , vol.82 , pp. 325-332
    • Jones, R.O.1
  • 139
    • 33748235253 scopus 로고
    • Molecular structures from density functional calculations with simulated annealing
    • Jones, R.O., 1991, " Molecular structures from density functional calculations with simulated annealing," Angew. Chem., Int. Ed. Engl. 30, 630-640. ACIEAY 0570-0833 10.1002/anie.199106301
    • (1991) Angew. Chem., Int. Ed. Engl. , vol.30 , pp. 630-640
    • Jones, R.O.1
  • 140
    • 84926466924 scopus 로고    scopus 로고
    • Density Functional Theory: A Personal View
    • edited by A. Avella and F. Mancini (Springer, Berlin/Heidelberg), Chap. 1, pp. [DOI:]
    • Jones, R.O., 2012, " Density Functional Theory: A Personal View," in Strongly Correlated Systems. Theoretical Methods, edited by A. Avella and F. Mancini (Springer, Berlin/Heidelberg), Chap. 1, pp. 1-28 [DOI: 10.1007/978-3-642-21831-6-1].
    • (2012) Strongly Correlated Systems. Theoretical Methods , pp. 1-28
    • Jones, R.O.1
  • 141
    • 51149210200 scopus 로고
    • The density functional formalism, its applications and prospects
    • Jones, R.O., and O. Gunnarsson, 1989, " The density functional formalism, its applications and prospects," Rev. Mod. Phys. 61, 689-746. RMPHAT 0034-6861 10.1103/RevModPhys.61.689
    • (1989) Rev. Mod. Phys. , vol.61 , pp. 689-746
    • Jones, R.O.1    Gunnarsson, O.2
  • 142
    • 0000732442 scopus 로고
    • Structure of phosphorus clusters using simulated annealing - (Equation presented) to (Equation presented)
    • Jones, R.O., and D. Hohl, 1990, " Structure of phosphorus clusters using simulated annealing-(Equation presented) to (Equation presented)," J. Chem. Phys. 92, 6710-6721. JCPSA6 0021-9606 10.1063/1.458306
    • (1990) J. Chem. Phys. , vol.92 , pp. 6710-6721
    • Jones, R.O.1    Hohl, D.2
  • 143
    • 84855842287 scopus 로고    scopus 로고
    • Constrained Density Functional Theory
    • Kaduk, B., T. Kowalczyk, and T. Van Voorhis, 2012, " Constrained Density Functional Theory," Chem. Rev. 112, 321-370. CHREAY 0009-2665 10.1021/cr200148b
    • (2012) Chem. Rev. , vol.112 , pp. 321-370
    • Kaduk, B.1    Kowalczyk, T.2    Van Voorhis, T.3
  • 144
    • 84915810026 scopus 로고    scopus 로고
    • Simulation of crystallization in (Equation presented): A memory effect in the canonical phase-change material
    • Kalikka, J., J. Akola, and R.O. Jones, 2014, " Simulation of crystallization in (Equation presented): A memory effect in the canonical phase-change material," Phys. Rev. B 90, 184109. PRBMDO 1098-0121 10.1103/PhysRevB.90.184109
    • (2014) Phys. Rev. B , vol.90 , pp. 184109
    • Kalikka, J.1    Akola, J.2    Jones R, O.3
  • 145
    • 84867776031 scopus 로고    scopus 로고
    • Nucleus-driven crystallization of amorphous (Equation presented): A density functional study
    • Kalikka, J., J. Akola, J. Larrucea, and R.O. Jones, 2012, " Nucleus-driven crystallization of amorphous (Equation presented): A density functional study," Phys. Rev. B 86, 144113. PRBMDO 1098-0121 10.1103/PhysRevB.86.144113
    • (2012) Phys. Rev. B , vol.86 , pp. 144113
    • Kalikka, J.1    Akola, J.2    Larrucea, J.3    Jones R, O.4
  • 146
    • 84894793862 scopus 로고    scopus 로고
    • Accurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations
    • Karasiev, V.V., T. Sjostrom, J. Dufty, and S.B. Trickey, 2014, " Accurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations," Phys. Rev. Lett. 112, 076403. PRLTAO 0031-9007 10.1103/PhysRevLett.112.076403
    • (2014) Phys. Rev. Lett. , vol.112 , pp. 076403
    • Karasiev, V.V.1    Sjostrom, T.2    Dufty, J.3    Trickey S, B.4
  • 147
    • 84908078173 scopus 로고    scopus 로고
    • Finite-temperature orbital-free DFT molecular dynamics: Coupling PROFESS and QUANTUM ESPRESSO
    • Karasiev, V.V., T. Sjostrom, and S.B. Trickey, 2014, " Finite-temperature orbital-free DFT molecular dynamics: Coupling PROFESS and QUANTUM ESPRESSO," Comput. Phys. Commun. 185, 3240-3249. CPHCBZ 0010-4655 10.1016/j.cpc.2014.08.023
    • (2014) Comput. Phys. Commun. , vol.185 , pp. 3240-3249
    • Karasiev, V.V.1    Sjostrom, T.2    Trickey S, B.3
  • 148
    • 84980086883 scopus 로고
    • On the eigenfunctions of many-particle systems in quantum mechanics
    • Kato, T., 1957, " On the eigenfunctions of many-particle systems in quantum mechanics," Commun. Pure Appl. Math. 10, 151-177. CPMAMV 0010-3640 10.1002/cpa.3160100201
    • (1957) Commun. Pure Appl. Math. , vol.10 , pp. 151-177
    • Kato, T.1
  • 149
    • 84866983386 scopus 로고    scopus 로고
    • Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
    • Klimeš, J., and A. Michaelides, 2012, " Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory," J. Chem. Phys. 137, 120901. JCPSA6 0021-9606 10.1063/1.4754130
    • (2012) J. Chem. Phys. , vol.137 , pp. 120901
    • Klimeš, J.1    Michaelides, A.2
  • 150
    • 63149197718 scopus 로고    scopus 로고
    • Variations on a theme by Skyrme: A systematic study of adjustments of model parameters
    • Klüpfel, P., P.-G. Reinhard, T.J. Bürvenich, and J.A. Maruhn, 2009, " Variations on a theme by Skyrme: A systematic study of adjustments of model parameters," Phys. Rev. C 79, 034310. PRVCAN 0556-2813 10.1103/PhysRevC.79.034310
    • (2009) Phys. Rev. C , vol.79 , pp. 034310
    • Klüpfel, P.1    Reinhard, P.-G.2    Bürvenich T, J.3    Maruhn J, A.4
  • 152
    • 0033235339 scopus 로고    scopus 로고
    • Nobel Lecture: Electronic structure of matter - Wave functions and density functionals
    • Kohn, W., 1999, " Nobel Lecture: Electronic structure of matter-wave functions and density functionals," Rev. Mod. Phys. 71, 1253-1266. RMPHAT 0034-6861 10.1103/RevModPhys.71.1253
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 1253-1266
    • Kohn, W.1
  • 153
    • 36149025490 scopus 로고
    • Solution of the Schrödinger equation in periodic lattices with an application to metallic lithium
    • Kohn, W., and N. Rostoker, 1954, " Solution of the Schrödinger equation in periodic lattices with an application to metallic lithium," Phys. Rev. 94, 1111-1120. PHRVAO 0031-899X 10.1103/PhysRev.94.1111
    • (1954) Phys. Rev. , vol.94 , pp. 1111-1120
    • Kohn, W.1    Rostoker, N.2
  • 154
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn, W., and L.J. Sham, 1965, " Self-consistent equations including exchange and correlation effects," Phys. Rev. 140, A1133-A1138. PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. A1133-A1138
    • Kohn, W.1    Sham L, J.2
  • 155
    • 84904798900 scopus 로고    scopus 로고
    • Editorial: Reflections on fifty years of density functional theory
    • Kohn, W., and C.D. Sherrill, 2014, " Editorial: Reflections on fifty years of density functional theory," J. Chem. Phys. 140, 18A201. JCPSA6 0021-9606 10.1063/1.4870815
    • (2014) J. Chem. Phys. , vol.140 , pp. 18A201
    • Kohn, W.1    Sherrill C, D.2
  • 156
    • 33749512386 scopus 로고
    • On the calculation of the energy of a Bloch wave in a metal
    • Korringa, J., 1947, " On the calculation of the energy of a Bloch wave in a metal," Physica (Utrecht) 13, 392-400. PHYSAG 0031-8914 10.1016/0031-8914(47)90013-X
    • (1947) Physica (Utrecht) , vol.13 , pp. 392-400
    • Korringa, J.1
  • 158
    • 1842579046 scopus 로고    scopus 로고
    • Strongly correlated materials: Insights from dynamical mean-field theory
    • No.
    • Kotliar, G., and D. Vollhardt, 2004, " Strongly correlated materials: Insights from dynamical mean-field theory," Phys. Today 57, No. 3, 53-59. PHTOAD 0031-9228 10.1063/1.1712502
    • (2004) Phys. Today , vol.57 , Issue.3 , pp. 53-59
    • Kotliar, G.1    Vollhardt, D.2
  • 159
    • 4243841807 scopus 로고
    • Systematic approximations to the optimized effective potential - Application to orbital density functional theory
    • Krieger, J.B., Y. Li, and G.J. Iafrate, 1992, " Systematic approximations to the optimized effective potential-application to orbital density functional theory," Phys. Rev. A 46, 5453-5458. PLRAAN 1050-2947 10.1103/PhysRevA.46.5453
    • (1992) Phys. Rev. A , vol.46 , pp. 5453-5458
    • Krieger, J.B.1    Li, Y.2    Iafrate G, J.3
  • 160
    • 38049123534 scopus 로고    scopus 로고
    • Orbital-dependent density functionals: Theory and applications
    • Kümmel, S., and L. Kronik, 2008, " Orbital-dependent density functionals: Theory and applications," Rev. Mod. Phys. 80, 3-60. RMPHAT 0034-6861 10.1103/RevModPhys.80.3
    • (2008) Rev. Mod. Phys. , vol.80 , pp. 3-60
    • Kümmel, S.1    Kronik, L.2
  • 161
    • 84982347595 scopus 로고
    • The Physical Mechanism of the Chemical Bond
    • Kutzelnigg, W., 1973, " The Physical Mechanism of the Chemical Bond," Angew. Chem., Int. Ed. Engl. 12, 546-562. ACIEAY 0570-0833 10.1002/anie.197305461
    • (1973) Angew. Chem., Int. Ed. Engl. , vol.12 , pp. 546-562
    • Kutzelnigg, W.1
  • 162
    • 33748566272 scopus 로고    scopus 로고
    • Density functional theory in terms of a Legendre transformation for beginners
    • Kutzelnigg, W., 2006, " Density functional theory in terms of a Legendre transformation for beginners," J. Mol. Struct. Theochem 768, 163-173. THEODJ 0166-1280 10.1016/j.theochem.2006.05.012
    • (2006) J. Mol. Struct. Theochem , vol.768 , pp. 163-173
    • Kutzelnigg, W.1
  • 163
    • 0343696561 scopus 로고
    • Formation of the chemical bond and orbital contraction
    • Kutzelnigg, W., and W.H.E. Schwarz, 1982, " Formation of the chemical bond and orbital contraction," Phys. Rev. A 26, 2361-2367. PLRAAN 0556-2791 10.1103/PhysRevA.26.2361
    • (1982) Phys. Rev. A , vol.26 , pp. 2361-2367
    • Kutzelnigg, W.1    Schwarz W, H.E.2
  • 164
    • 35949027123 scopus 로고
    • Theory of metal surfaces: Charge density and surface energy
    • Lang, N.D., and W. Kohn, 1970, " Theory of metal surfaces: Charge density and surface energy," Phys. Rev. B 1, 4555-4568. PLRBAQ 0556-2805 10.1103/PhysRevB.1.4555
    • (1970) Phys. Rev. B , vol.1 , pp. 4555-4568
    • Lang, N.D.1    Kohn, W.2
  • 165
    • 0016650111 scopus 로고
    • Exchange-correlation energy of a metallic surface
    • Langreth, D.C., and J.P. Perdew, 1975, " Exchange-correlation energy of a metallic surface," Solid State Commun. 17, 1425-1429. SSCOA4 0038-1098 10.1016/0038-1098(75)90618-3
    • (1975) Solid State Commun. , vol.17 , pp. 1425-1429
    • Langreth, D.C.1    Perdew J, P.2
  • 166
    • 14344278811 scopus 로고
    • Exchange-correlation energy of a metallic surface: Wave-vector analysis
    • Langreth, D.C., and J.P. Perdew, 1977, " Exchange-correlation energy of a metallic surface: Wave-vector analysis," Phys. Rev. B 15, 2884-2901. PLRBAQ 0556-2805 10.1103/PhysRevB.15.2884
    • (1977) Phys. Rev. B , vol.15 , pp. 2884-2901
    • Langreth, D.C.1    Perdew J, P.2
  • 167
    • 3843060308 scopus 로고
    • Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
    • Langreth, D.C., and J.P. Perdew, 1980, " Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works," Phys. Rev. B 21, 5469-5493. PRBMDO 0163-1829 10.1103/PhysRevB.21.5469
    • (1980) Phys. Rev. B , vol.21 , pp. 5469-5493
    • Langreth, D.C.1    Perdew J, P.2
  • 168
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation energy formula into a functional of the electron density
    • Lee, C., W. Yang, and R.G. Parr, 1988, " Development of the Colle-Salvetti correlation energy formula into a functional of the electron density," Phys. Rev. B 37, 785-789. PRBMDO 0163-1829 10.1103/PhysRevB.37.785
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr R, G.3
  • 169
    • 0018605084 scopus 로고
    • Universal variational functionals of electron densities, 1st-order density matrices, and natural spin-orbitals and solution of the V-representability problem
    • Levy, M., 1979, " Universal variational functionals of electron densities, 1st-order density matrices, and natural spin-orbitals and solution of the V-representability problem," Proc. Natl. Acad. Sci. U.S.A. 76, 6062-6065. PNASA6 0027-8424 10.1073/pnas.76.12.6062
    • (1979) Proc. Natl. Acad. Sci. U.S.A. , vol.76 , pp. 6062-6065
    • Levy, M.1
  • 170
    • 10044230569 scopus 로고
    • Electron densities in search of Hamiltonians
    • Levy, M., 1982, " Electron densities in search of Hamiltonians," Phys. Rev. A 26, 1200-1208. PLRAAN 0556-2791 10.1103/PhysRevA.26.1200
    • (1982) Phys. Rev. A , vol.26 , pp. 1200-1208
    • Levy, M.1
  • 171
    • 4244051761 scopus 로고
    • Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole
    • Levy, M., 1991, " Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole," Phys. Rev. A 43, 4637-4646. PLRAAN 1050-2947 10.1103/PhysRevA.43.4637
    • (1991) Phys. Rev. A , vol.43 , pp. 4637-4646
    • Levy, M.1
  • 172
    • 0001713395 scopus 로고
    • Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
    • Levy, M., and J.P. Perdew, 1985, " Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms," Phys. Rev. A 32, 2010-2021. PLRAAN 0556-2791 10.1103/PhysRevA.32.2010
    • (1985) Phys. Rev. A , vol.32 , pp. 2010-2021
    • Levy, M.1    Perdew J, P.2
  • 173
    • 24544463188 scopus 로고
    • Exact differential equation for the density and ionization energy of a many-particle system
    • Levy, M., J.P. Perdew, and V. Sahni, 1984, " Exact differential equation for the density and ionization energy of a many-particle system," Phys. Rev. A 30, 2745-2748. PLRAAN 0556-2791 10.1103/PhysRevA.30.2745
    • (1984) Phys. Rev. A , vol.30 , pp. 2745-2748
    • Levy, M.1    Perdew J, P.2    Sahni, V.3
  • 174
    • 84924365603 scopus 로고    scopus 로고
    • Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces
    • Li, Z., J.R. Kermode, and A. De Vita, 2015, " Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces," Phys. Rev. Lett. 114, 096405. PRLTAO 0031-9007 10.1103/PhysRevLett.114.096405
    • (2015) Phys. Rev. Lett. , vol.114 , pp. 096405
    • Li, Z.1    Kermode J, R.2    De Vita, A.3
  • 175
    • 33847043281 scopus 로고
    • Thomas-Fermi and related theories of atoms and molecules
    • Lieb, E.H., 1981, " Thomas-Fermi and related theories of atoms and molecules," Rev. Mod. Phys. 53, 603-641. RMPHAT 0034-6861 10.1103/RevModPhys.53.603
    • (1981) Rev. Mod. Phys. , vol.53 , pp. 603-641
    • Lieb, E.H.1
  • 176
    • 84990669494 scopus 로고
    • Density functionals for Coulomb systems
    • Lieb, E.H., 1983, " Density functionals for Coulomb systems," Int. J. Quantum Chem. 24, 243-277. IJQCB2 0020-7608 10.1002/qua.560240302
    • (1983) Int. J. Quantum Chem. , vol.24 , pp. 243-277
    • Lieb, E.H.1
  • 177
    • 84983920937 scopus 로고
    • Improved lower bound on the indirect Coulomb energy
    • Lieb, E.H., and S. Oxford, 1981, " Improved lower bound on the indirect Coulomb energy," Int. J. Quantum Chem. 19, 427-439. IJQCB2 0020-7608 10.1002/qua.560190306
    • (1981) Int. J. Quantum Chem. , vol.19 , pp. 427-439
    • Lieb, E.H.1    Oxford, S.2
  • 178
    • 0001193258 scopus 로고
    • Thomas-Fermi theory revisited
    • Lieb, E.H., and B. Simon, 1973, " Thomas-Fermi theory revisited," Phys. Rev. Lett. 31, 681-683. PRLTAO 0031-9007 10.1103/PhysRevLett.31.681
    • (1973) Phys. Rev. Lett. , vol.31 , pp. 681-683
    • Lieb, E.H.1    Simon, B.2
  • 179
    • 33846570818 scopus 로고    scopus 로고
    • QM/MM: What have we learned, where are we, and where do we go from here?
    • Lin, H., and D.G. Truhlar, 2007, " QM/MM: what have we learned, where are we, and where do we go from here? " Theor. Chem. Acc. 117, 185-199. TCACFW 1432-881X 10.1007/s00214-006-0143-z
    • (2007) Theor. Chem. Acc. , vol.117 , pp. 185-199
    • Lin, H.1    Truhlar D, G.2
  • 180
    • 0002348025 scopus 로고
    • Correlation energy of an electron gas with a slowly varying high density
    • Ma, S.-K., and K.A. Brueckner, 1968, " Correlation energy of an electron gas with a slowly varying high density," Phys. Rev. 165, 18-31. PHRVAO 0031-899X 10.1103/PhysRev.165.18
    • (1968) Phys. Rev. , vol.165 , pp. 18-31
    • Ma, S.-K.1    Brueckner K, A.2
  • 181
    • 0000937542 scopus 로고
    • Modified Sternheimer equation for polarizability
    • Mahan, G.D., 1980, " Modified Sternheimer equation for polarizability," Phys. Rev. A 22, 1780-1785. PLRAAN 0556-2791 10.1103/PhysRevA.22.1780
    • (1980) Phys. Rev. A , vol.22 , pp. 1780-1785
    • Mahan, G.D.1
  • 183
    • 84940409939 scopus 로고    scopus 로고
    • (personal communication)
    • Mavropoulos, P., 2015 (personal communication).
    • (2015)
    • Mavropoulos, P.1
  • 184
    • 36049046910 scopus 로고
    • Thermal properties of inhomogeneous electron gas
    • Mermin, N.D., 1965, " Thermal properties of inhomogeneous electron gas," Phys. Rev. 137, A1441-A1443. PHRVAO 0031-899X 10.1103/PhysRev.137.A1441
    • (1965) Phys. Rev. , vol.137 , pp. A1441-A1443
    • Mermin, N.D.1
  • 185
    • 0000092150 scopus 로고    scopus 로고
    • Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate
    • Montanari, B., P. Ballone, and R.O. Jones, 1998, " Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate," J. Chem. Phys. 108, 6947-6951. JCPSA6 0021-9606 10.1063/1.476110
    • (1998) J. Chem. Phys. , vol.108 , pp. 6947-6951
    • Montanari, B.1    Ballone, P.2    Jones R, O.3
  • 186
    • 0031552539 scopus 로고    scopus 로고
    • Density functional study of crystalline polyethylene
    • Montanari, B., and R.O. Jones, 1997, " Density functional study of crystalline polyethylene," Chem. Phys. Lett. 272, 347-352. CHPLBC 0009-2614 10.1016/S0009-2614(97)00455-7
    • (1997) Chem. Phys. Lett. , vol.272 , pp. 347-352
    • Montanari, B.1    Jones R, O.2
  • 187
    • 33751571076 scopus 로고    scopus 로고
    • Many-electron self-interaction error in approximate density functionals
    • Mori-Sánchez, P., A.J. Cohen, and W. Yang, 2006, " Many-electron self-interaction error in approximate density functionals," J. Chem. Phys. 125, 201102. JCPSA6 0021-9606 10.1063/1.2403848
    • (2006) J. Chem. Phys. , vol.125 , pp. 201102
    • Mori-Sánchez, P.1    Cohen A, J.2    Yang, W.3
  • 188
    • 36049053404 scopus 로고
    • Metal-insulator transition
    • Mott, N.F., 1968, " Metal-insulator transition," Rev. Mod. Phys. 40, 677-682. RMPHAT 0034-6861 10.1103/RevModPhys.40.677
    • (1968) Rev. Mod. Phys. , vol.40 , pp. 677-682
    • Mott, N.F.1
  • 189
    • 0001596186 scopus 로고
    • Explicit approximate relation between reduced 2-particle and one-particle density matrices
    • Müller, A.M.K., 1984, " Explicit approximate relation between reduced 2-particle and one-particle density matrices," Phys. Lett. 105A, 446-452. PYLAAG 0375-9601 10.1016/0375-9601(84)91034-X
    • (1984) Phys. Lett. , vol.105 A , pp. 446-452
    • Müller, A.M.K.1
  • 190
    • 0012905540 scopus 로고
    • Density functional calculations for (Equation presented), (Equation presented), and (Equation presented) using localized muffin-tin orbitals
    • Müller, J.E., R.O. Jones, and J. Harris, 1983, " Density functional calculations for (Equation presented), (Equation presented), and (Equation presented) using localized muffin-tin orbitals," J. Chem. Phys. 79, 1874-1884. JCPSA6 0021-9606 10.1063/1.445964
    • (1983) J. Chem. Phys. , vol.79 , pp. 1874-1884
    • Müller, J.E.1    Jones R, O.2    Harris, J.3
  • 191
    • 84927821967 scopus 로고
    • Comment on some theorems of quantum chemistry
    • Musher, J.I., 1966, " Comment on some theorems of quantum chemistry," Am. J. Phys. 34, 267-268. AJPIAS 0002-9505 10.1119/1.1972900
    • (1966) Am. J. Phys. , vol.34 , pp. 267-268
    • Musher, J.I.1
  • 192
    • 54849434398 scopus 로고    scopus 로고
    • Peptide synthesis in aqueous environments: The role of extreme conditions on amino acid activation
    • Nair, N.N., E. Schreiner, and D. Marx, 2008, " Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation," J. Am. Chem. Soc. 130, 14148-14160. JACSAT 0002-7863 10.1021/ja802370c
    • (2008) J. Am. Chem. Soc. , vol.130 , pp. 14148-14160
    • Nair, N.N.1    Schreiner, E.2    Marx, D.3
  • 193
    • 0041950485 scopus 로고
    • Analysis of covalent bonding by nonergodic Thomas-Fermi theory
    • Nordholm, S., 1987, " Analysis of covalent bonding by nonergodic Thomas-Fermi theory," J. Chem. Phys. 86, 363-369. JCPSA6 0021-9606 10.1063/1.452572
    • (1987) J. Chem. Phys. , vol.86 , pp. 363-369
    • Nordholm, S.1
  • 194
    • 0001742434 scopus 로고
    • Generalized van der Waals theory. 1. Basic formulation and application to uniform fluids
    • Nordholm, S., and A.D.J. Haymet, 1980, " Generalized van der Waals theory. 1. Basic formulation and application to uniform fluids," Aus. J. Chem. 33, 2013-2027. AJCHAS 0004-9425 10.1071/CH9802013
    • (1980) Aus. J. Chem. , vol.33 , pp. 2013-2027
    • Nordholm, S.1    Haymet A, D.J.2
  • 195
    • 34547679751 scopus 로고    scopus 로고
    • How tight is the Lieb-Oxford bound?
    • Odashima, M.M., and K. Capelle, 2007, " How tight is the Lieb-Oxford bound? " J. Chem. Phys. 127, 054106. JCPSA6 0021-9606 10.1063/1.2759202
    • (2007) J. Chem. Phys. , vol.127 , pp. 054106
    • Odashima, M.M.1    Capelle, K.2
  • 196
    • 0000104129 scopus 로고
    • Bonding in the first-row diatomic molecules within the local spin-density approximation
    • Painter, G.S., and F.W. Averill, 1982, " Bonding in the first-row diatomic molecules within the local spin-density approximation," Phys. Rev. B 26, 1781-1790. PRBMDO 0163-1829 10.1103/PhysRevB.26.1781
    • (1982) Phys. Rev. B , vol.26 , pp. 1781-1790
    • Painter, G.S.1    Averill F, W.2
  • 197
    • 0000042440 scopus 로고
    • Density functional theory
    • Parr, R.G., 1983, " Density functional theory," Annu. Rev. Phys. Chem. 34, 631-656. ARPLAP 0066-426X 10.1146/annurev.pc.34.100183.003215
    • (1983) Annu. Rev. Phys. Chem. , vol.34 , pp. 631-656
    • Parr, R.G.1
  • 199
    • 0002301173 scopus 로고
    • Die allgemeinen Prinzipien der Wellenmechanik
    • edited by A. Smekal (Springer, Berlin), Chap. 2, pp.
    • Pauli, W., 1933, " Die allgemeinen Prinzipien der Wellenmechanik," in Handbuch der Physik, 2. Auflage, Band 24.1, edited by A. Smekal (Springer, Berlin), Chap. 2, pp. 83-272.
    • (1933) Handbuch der Physik, 2. Auflage, Band 24.1 , pp. 83-272
    • Pauli, W.1
  • 200
    • 84987111603 scopus 로고
    • Role of model systems in few-body reduction of n-Fermion problem
    • Percus, J.K., 1978, " Role of model systems in few-body reduction of n-Fermion problem," Int. J. Quantum Chem. 13, 89-124. IJQCB2 0020-7608 10.1002/qua.560130108
    • (1978) Int. J. Quantum Chem. , vol.13 , pp. 89-124
    • Percus, J.K.1
  • 201
    • 3242885925 scopus 로고
    • Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole
    • Perdew, J.P., 1985, " Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole," Phys. Rev. Lett. 55, 1665-1668. PRLTAO 0031-9007 10.1103/PhysRevLett.55.1665
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 1665-1668
    • Perdew, J.P.1
  • 202
    • 5944261746 scopus 로고
    • Density functional approximation for the correlation energy of the inhomogeneous electron gas
    • Perdew, J.P., 1986, " Density functional approximation for the correlation energy of the inhomogeneous electron gas," Phys. Rev. B 33, 8822-8824. PRBMDO 0163-1829 10.1103/PhysRevB.33.8822
    • (1986) Phys. Rev. B , vol.33 , pp. 8822-8824
    • Perdew, J.P.1
  • 203
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J.P., K. Burke, and M. Ernzerhof, 1996, " Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865-3868. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 204
    • 3343011193 scopus 로고
    • Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
    • Perdew, J.P., and M. Levy, 1983, " Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities," Phys. Rev. Lett. 51, 1884-1887. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
    • (1983) Phys. Rev. Lett. , vol.51 , pp. 1884-1887
    • Perdew, J.P.1    Levy, M.2
  • 205
    • 0001132752 scopus 로고
    • Density-functional theory for fractional particle number: Derivative discontinuities of the energy
    • Perdew, J.P., R.G. Parr, M. Levy, and J.L. Balduz, Jr., 1982, " Density-functional theory for fractional particle number: Derivative discontinuities of the energy," Phys. Rev. Lett. 49, 1691-1694. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
    • (1982) Phys. Rev. Lett. , vol.49 , pp. 1691-1694
    • Perdew, J.P.1    Parr, R.G.2    Levy, M.3    Balduz, J.L.4
  • 206
    • 18144378706 scopus 로고
    • Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
    • Perdew, J.P., and Y. Wang, 1986, " Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation," Phys. Rev. B 33, 8800-8802. PRBMDO 0163-1829 10.1103/PhysRevB.33.8800
    • (1986) Phys. Rev. B , vol.33 , pp. 8800-8802
    • Perdew, J.P.1    Wang, Y.2
  • 207
    • 26144450583 scopus 로고
    • Self-interaction correction to density-functional approximations for many-electron systems
    • Perdew, J.P., and A. Zunger, 1981, " Self-interaction correction to density-functional approximations for many-electron systems," Phys. Rev. B 23, 5048-5079. PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B , vol.23 , pp. 5048-5079
    • Perdew, J.P.1    Zunger, A.2
  • 208
    • 84869455840 scopus 로고    scopus 로고
    • Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
    • Peverati, R., and D.G. Truhlar, 2012, " Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics," Phys. Chem. Chem. Phys. 14, 16187-16191. PPCPFQ 1463-9076 10.1039/c2cp42576a
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 16187-16191
    • Peverati, R.1    Truhlar D, G.2
  • 209
    • 0009661273 scopus 로고
    • On the Hartree-Fock and (Equation presented) descriptions of small copper cluster electronic structures
    • Post, D., and E.J. Baerends, 1982, " On the Hartree-Fock and (Equation presented) descriptions of small copper cluster electronic structures," Chem. Phys. Lett. 86, 176-180. CHPLBC 0009-2614 10.1016/0009-2614(82)83264-8
    • (1982) Chem. Phys. Lett. , vol.86 , pp. 176-180
    • Post, D.1    Baerends E, J.2
  • 210
    • 0034336584 scopus 로고    scopus 로고
    • The nontriviality of the Hellmann-Feynman theorem
    • Suppl. 2
    • Pupyshev, V.I., 2000, " The nontriviality of the Hellmann-Feynman theorem," Russ. J. Phys. Chem. 74, Suppl. 2, S267-S278. RJPCAR 0036-0244
    • (2000) Russ. J. Phys. Chem. , vol.74 , pp. S267-S278
    • Pupyshev, V.I.1
  • 211
    • 0001478091 scopus 로고
    • Inhomogeneous Electron Gas
    • Rajagopal, A.K., and J. Callaway, 1973, " Inhomogeneous Electron Gas," Phys. Rev. B 7, 1912-1919. PLRBAQ 0556-2805 10.1103/PhysRevB.7.1912
    • (1973) Phys. Rev. B , vol.7 , pp. 1912-1919
    • Rajagopal, A.K.1    Callaway, J.2
  • 212
    • 0001437312 scopus 로고
    • Fluctuation attraction in condensed matter: A nonlocal functional approach
    • Rapcewicz, K., and N.W. Ashcroft, 1991, " Fluctuation attraction in condensed matter: A nonlocal functional approach," Phys. Rev. B 44, 4032-4035. PRBMDO 0163-1829 10.1103/PhysRevB.44.4032
    • (1991) Phys. Rev. B , vol.44 , pp. 4032-4035
    • Rapcewicz, K.1    Ashcroft N, W.2
  • 213
    • 34250946147 scopus 로고
    • Störungstheorie der Spektralzerlegung. I. Mitteilung. Analytische Störung der isolierten Punkteigenwerte eines beschränkten Operators
    • Rellich, F., 1937 a, " Störungstheorie der Spektralzerlegung. I. Mitteilung. Analytische Störung der isolierten Punkteigenwerte eines beschränkten Operators," Math. Ann. 113, 600-619. MAANA3 0025-5831 10.1007/BF01571652
    • (1937) Math. Ann. , vol.113 , pp. 600-619
    • Rellich, F.1
  • 214
    • 0041088019 scopus 로고
    • Störungstheorie der Spektralzerlegung. II. Mitteilung. Stetige Abhängigkeit der Spektralschar von einem Parameter
    • Rellich, F., 1937 b, " Störungstheorie der Spektralzerlegung. II. Mitteilung. Stetige Abhängigkeit der Spektralschar von einem Parameter," Math. Ann. 113, 677-685. MAANA3 0025-5831 10.1007/BF01571658
    • (1937) Math. Ann. , vol.113 , pp. 677-685
    • Rellich, F.1
  • 215
    • 34250963938 scopus 로고
    • Störungstheorie der Spektralzerlegung. V.
    • Rellich, F., 1941, " Störungstheorie der Spektralzerlegung. V.," Math. Ann. 118, 462-484. MAANA3 0025-5831 10.1007/BF01487382
    • (1941) Math. Ann. , vol.118 , pp. 462-484
    • Rellich, F.1
  • 216
    • 84875784267 scopus 로고    scopus 로고
    • Random-phase approximation and its applications in computational chemistry and materials science
    • Ren, X., P. Rinke, C. Joas, and M. Scheffler, 2012, " Random-phase approximation and its applications in computational chemistry and materials science," J. Mater. Sci. 47, 7447-7471. JMTSAS 0022-2461 10.1007/s10853-012-6570-4
    • (2012) J. Mater. Sci. , vol.47 , pp. 7447-7471
    • Ren, X.1    Rinke, P.2    Joas, C.3    Scheffler, M.4
  • 217
    • 78649534864 scopus 로고    scopus 로고
    • Combining density-functional theory and density-matrix-functional theory
    • Rohr, D.R., J. Toulouse, and K. Pernal, 2010, " Combining density-functional theory and density-matrix-functional theory," Phys. Rev. A 82, 052502. PLRAAN 1050-2947 10.1103/PhysRevA.82.052502
    • (2010) Phys. Rev. A , vol.82 , pp. 052502
    • Rohr, D.R.1    Toulouse, J.2    Pernal, K.3
  • 218
    • 33846673524 scopus 로고
    • The physical nature of the chemical bond
    • Ruedenberg, K., 1962, " The physical nature of the chemical bond," Rev. Mod. Phys. 34, 326-376. RMPHAT 0034-6861 10.1103/RevModPhys.34.326
    • (1962) Rev. Mod. Phys. , vol.34 , pp. 326-376
    • Ruedenberg, K.1
  • 219
    • 0012597289 scopus 로고
    • Density functional theory for time-dependent systems
    • Runge, E., and E.K.U. Gross, 1984, " Density functional theory for time-dependent systems," Phys. Rev. Lett. 52, 997-1000. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 997-1000
    • Runge, E.1    Gross E, K.U.2
  • 220
    • 84904809757 scopus 로고    scopus 로고
    • Towards a systematic way to correct density functional approximations
    • Savin, A., 2014, " Towards a systematic way to correct density functional approximations," J. Chem. Phys. 140, 18A509. JCPSA6 0021-9606 10.1063/1.4865940
    • (2014) J. Chem. Phys. , vol.140 , pp. 18A509
    • Savin, A.1
  • 221
    • 0012254490 scopus 로고    scopus 로고
    • Adiabatic coupling in the helium and the beryllium series
    • edited by J.F. Dobson, G. Vignale, and M.P. Das (Plenum, New York), pp.
    • Savin, A., F. Colonna, and J.-M. Teuler, 1998, " Adiabatic coupling in the helium and the beryllium series," in Electronic Density Functional Theory: Recent Progress and New Directions, edited by J.F. Dobson, G. Vignale, and M.P. Das (Plenum, New York), pp. 69-80.
    • (1998) Electronic Density Functional Theory: Recent Progress and New Directions , pp. 69-80
    • Savin, A.1    Colonna, F.2    Teuler, J.-M.3
  • 222
    • 0000211269 scopus 로고    scopus 로고
    • Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials
    • Schipper, P.R.T., O.V. Gritsenko, S.J.A. van Gisbergen, and E.J. Baerends, 2000, " Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials," J. Chem. Phys. 112, 1344-1352. JCPSA6 0021-9606 10.1063/1.480688
    • (2000) J. Chem. Phys. , vol.112 , pp. 1344-1352
    • Schipper, P.R.T.1    Gritsenko O, V.2    Van Gisbergen S, J.A.3    Baerends E, J.4
  • 223
    • 40949136532 scopus 로고    scopus 로고
    • Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media
    • Schreiner, E., N.N. Nair, and D. Marx, 2008, " Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media," J. Am. Chem. Soc. 130, 2768-2770. JACSAT 0002-7863 10.1021/ja7108085
    • (2008) J. Am. Chem. Soc. , vol.130 , pp. 2768-2770
    • Schreiner, E.1    Nair N, N.2    Marx, D.3
  • 224
    • 79957763491 scopus 로고    scopus 로고
    • Peptide synthesis in aqueous environments: The role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides
    • Schreiner, E., N.N. Nair, C. Wittekindt, and D. Marx, 2011, " Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides," J. Am. Chem. Soc. 133, 8216-8226. JACSAT 0002-7863 10.1021/ja111503z
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 8216-8226
    • Schreiner, E.1    Nair N, N.2    Wittekindt, C.3    Marx, D.4
  • 225
    • 84978238358 scopus 로고
    • Quantisierung als Eigenwertproblem (Dritte Mitteilung)
    • Schrödinger, E., 1926 a, " Quantisierung als Eigenwertproblem (Dritte Mitteilung)," Ann. Phys. (Leipzig) 385, 437-490. 10.1002/andp.19263851302 ANPYA2 0003-3804
    • (1926) Ann. Phys. (Leipzig) , vol.385 , pp. 437-490
    • Schrödinger, E.1
  • 226
    • 84967370200 scopus 로고
    • Quantisierung als Eigenwertproblem (Vierte Mitteilung)
    • Schrödinger, E., 1926 b, " Quantisierung als Eigenwertproblem (Vierte Mitteilung)," Ann. Phys. (Leipzig) 386, 109-139. ANPYA2 0003-3804 10.1002/andp.19263861802
    • (1926) Ann. Phys. (Leipzig) , vol.386 , pp. 109-139
    • Schrödinger, E.1
  • 227
    • 0008118546 scopus 로고
    • Thomas-Fermi model - The leading correction
    • Schwinger, J., 1980, " Thomas-Fermi model-the leading correction," Phys. Rev. A 22, 1827-1832. PLRAAN 0556-2791 10.1103/PhysRevA.22.1827
    • (1980) Phys. Rev. A , vol.22 , pp. 1827-1832
    • Schwinger, J.1
  • 229
    • 4243209020 scopus 로고
    • Density-functional theory of the energy gap
    • Sham, L.J., and M. Schlüter, 1983, " Density-functional theory of the energy gap," Phys. Rev. Lett. 51, 1888-1891. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888
    • (1983) Phys. Rev. Lett. , vol.51 , pp. 1888-1891
    • Sham, L.J.1    Schlüter, M.2
  • 230
    • 57249111944 scopus 로고    scopus 로고
    • Reduced density matrix functional for many-electron systems
    • Sharma, S., J.K. Dewhurst, N.N. Lathiotakis, and E.K.U. Gross, 2008, " Reduced density matrix functional for many-electron systems," Phys. Rev. B 78, 201103. PRBMDO 1098-0121 10.1103/PhysRevB.78.201103
    • (2008) Phys. Rev. B , vol.78 , pp. 201103
    • Sharma, S.1    Dewhurst J, K.2    Lathiotakis N, N.3    Gross E, K.U.4
  • 231
    • 36149005506 scopus 로고
    • A variational approach to the unipotential many-electron problem
    • Sharp, R.T., and G.K. Horton, 1953, " A variational approach to the unipotential many-electron problem," Phys. Rev. 90, 317. PHRVAO 0031-899X 10.1103/PhysRev.90.317
    • (1953) Phys. Rev. , vol.90 , pp. 317
    • Sharp, R.T.1    Horton G, K.2
  • 232
    • 84863533298 scopus 로고    scopus 로고
    • Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models
    • Shepherd, J.J., G.H. Booth, and A. Alavi, 2012, " Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models," J. Chem. Phys. 136, 244101. JCPSA6 0021-9606 10.1063/1.4720076
    • (2012) J. Chem. Phys. , vol.136 , pp. 244101
    • Shepherd, J.J.1    Booth G, H.2    Alavi, A.3
  • 233
    • 84996215811 scopus 로고
    • The nuclear surface
    • Skyrme, T.H.R., 1956, " The nuclear surface," Philos. Mag. 1, 1043-1054. PHMAA4 0031-8086 10.1080/14786435608238186
    • (1956) Philos. Mag. , vol.1 , pp. 1043-1054
    • Skyrme, T.H.R.1
  • 234
    • 33947403065 scopus 로고
    • The effective nuclear potential
    • Skyrme, T.H.R., 1959, " The effective nuclear potential," Nucl. Phys. 9, 615-634. NUPHA7 0029-5582 10.1016/0029-5582(58)90345-6
    • (1959) Nucl. Phys. , vol.9 , pp. 615-634
    • Skyrme, T.H.R.1
  • 235
    • 36149026675 scopus 로고
    • The theory of complex spectra
    • Slater, J.C., 1929, " The theory of complex spectra," Phys. Rev. 34, 1293-1322. PHRVAO 0031-899X 10.1103/PhysRev.34.1293
    • (1929) Phys. Rev. , vol.34 , pp. 1293-1322
    • Slater, J.C.1
  • 236
    • 0000573746 scopus 로고
    • Note on Hartree's method
    • Slater, J.C., 1930, " Note on Hartree's method," Phys. Rev. 35, 210-211. PHRVAO 0031-899X 10.1103/PhysRev.35.210.2
    • (1930) Phys. Rev. , vol.35 , pp. 210-211
    • Slater, J.C.1
  • 237
    • 0000088040 scopus 로고
    • The electronic structure of metals
    • Slater, J.C., 1934, " The electronic structure of metals," Rev. Mod. Phys. 6, 209-280. RMPHAT 0034-6861 10.1103/RevModPhys.6.209
    • (1934) Rev. Mod. Phys. , vol.6 , pp. 209-280
    • Slater, J.C.1
  • 238
    • 0000192466 scopus 로고
    • Wave functions in a periodic potential
    • Slater, J.C., 1937, " Wave functions in a periodic potential," Phys. Rev. 51, 846-851. PHRVAO 0031-899X 10.1103/PhysRev.51.846
    • (1937) Phys. Rev. , vol.51 , pp. 846-851
    • Slater, J.C.1
  • 239
    • 33846410438 scopus 로고
    • A simplification of the Hartree-Fock method
    • Slater, J.C., 1951, " A simplification of the Hartree-Fock method," Phys. Rev. 81, 385-390. PHRVAO 0031-899X 10.1103/PhysRev.81.385
    • (1951) Phys. Rev. , vol.81 , pp. 385-390
    • Slater, J.C.1
  • 240
    • 20944439664 scopus 로고
    • Exchange in spin-polarized energy bands
    • Slater, J.C., 1968, " Exchange in spin-polarized energy bands," Phys. Rev. 165, 658-669. PHRVAO 0031-899X 10.1103/PhysRev.165.658
    • (1968) Phys. Rev. , vol.165 , pp. 658-669
    • Slater, J.C.1
  • 241
    • 0003199916 scopus 로고
    • The Self-consistent Field for Molecules and Solids
    • (McGraw-Hill, New York)
    • Slater, J.C., 1972 a, " The Self-consistent Field for Molecules and Solids," Quantum Theory of Molecules and Solids, Vol. 4 (McGraw-Hill, New York).
    • (1972) Quantum Theory of Molecules and Solids , vol.4
    • Slater, J.C.1
  • 242
    • 0003105868 scopus 로고
    • Statistical exchange-correlation in the self-consistent field
    • Slater, J.C., 1972 b, " Statistical exchange-correlation in the self-consistent field," Adv. Quantum Chem. 6, 1-92. AQCHA9 0065-3276 10.1016/S0065-3276(08)60541-9
    • (1972) Adv. Quantum Chem. , vol.6 , pp. 1-92
    • Slater, J.C.1
  • 243
    • 84940395669 scopus 로고
    • The History of the (Equation presented) Method
    • edited by R. Daudel and B. Pullman (Reidel, Dordrecht), pp.
    • Slater, J.C., 1974, " The History of the (Equation presented) Method," in The World of Quantum Chemistry, edited by R. Daudel and B. Pullman (Reidel, Dordrecht), pp. 3-15.
    • (1974) The World of Quantum Chemistry , pp. 3-15
    • Slater, J.C.1
  • 244
    • 84904438512 scopus 로고    scopus 로고
    • Ramp compression of diamond to five terapascals
    • Smith, R.F., 2014, " Ramp compression of diamond to five terapascals," Nature (London) 511, 330-333. NATUAS 0028-0836 10.1038/nature13526
    • (2014) Nature (London) , vol.511 , pp. 330-333
    • Smith, R.F.1
  • 245
    • 84862560607 scopus 로고    scopus 로고
    • Finding density functionals with machine learning
    • Snyder, J.C., M. Rupp, K. Hansen, K.-R. Müller, and K. Burke, 2012, " Finding density functionals with machine learning," Phys. Rev. Lett. 108, 253002. PRLTAO 0031-9007 10.1103/PhysRevLett.108.253002
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 253002
    • Snyder, J.C.1    Rupp, M.2    Hansen, K.3    Müller, K.-R.4    Burke, K.5
  • 246
    • 0000691870 scopus 로고
    • Pedagogic notes on Thomas-Fermi theory (and on some improvements) - Atoms, stars, and the stability of bulk matter
    • Spruch, L., 1991, " Pedagogic notes on Thomas-Fermi theory (and on some improvements)-atoms, stars, and the stability of bulk matter," Rev. Mod. Phys. 63, 151-209. RMPHAT 0034-6861 10.1103/RevModPhys.63.151
    • (1991) Rev. Mod. Phys. , vol.63 , pp. 151-209
    • Spruch, L.1
  • 247
    • 0002999458 scopus 로고
    • Linear-response theory within the density-functional formalism: Application to atomic polarizabilities
    • Stott, M.J., and E. Zaremba, 1980, " Linear-response theory within the density-functional formalism: Application to atomic polarizabilities," Phys. Rev. A 21, 12-23. PLRAAN 0556-2791 10.1103/PhysRevA.21.12
    • (1980) Phys. Rev. A , vol.21 , pp. 12-23
    • Stott, M.J.1    Zaremba, E.2
  • 248
    • 81855213172 scopus 로고    scopus 로고
    • Dispersion interactions in density-functional theory: An adiabatic-connection analysis
    • Strømsheim, M.D., N. Kumar, S. Coriani, A.M. Sagvolden, and T. Helgaker, 2011, " Dispersion interactions in density-functional theory: An adiabatic-connection analysis," J. Chem. Phys. 135, 194109. JCPSA6 0021-9606 10.1063/1.3660357
    • (2011) J. Chem. Phys. , vol.135 , pp. 194109
    • Strømsheim, M.D.1    Kumar, N.2    Coriani, S.3    Sagvolden A, M.4    Helgaker, T.5
  • 249
    • 0001847092 scopus 로고
    • Optimized effective atomic central potentials
    • Talman, J.D., and W.F. Shadwick, 1976, " Optimized effective atomic central potentials," Phys. Rev. A 14, 36-40. PLRAAN 0556-2791 10.1103/PhysRevA.14.36
    • (1976) Phys. Rev. A , vol.14 , pp. 36-40
    • Talman, J.D.1    Shadwick W, F.2
  • 250
    • 0242593713 scopus 로고    scopus 로고
    • Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
    • Tao, J.M., J.P. Perdew, V.N. Staroverov, and G.E. Scuseria, 2003, " Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids," Phys. Rev. Lett. 91, 146401. PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401
    • (2003) Phys. Rev. Lett. , vol.91 , pp. 146401
    • Tao, J.M.1    Perdew J, P.2    Staroverov, N.3    Scuseria G, E.4
  • 251
    • 84947416074 scopus 로고
    • A density functional theory of melting
    • Tarazona, P., 1984, " A density functional theory of melting," Mol. Phys. 52, 81-96. MOPHAM 0026-8976 10.1080/00268978400101071
    • (1984) Mol. Phys. , vol.52 , pp. 81-96
    • Tarazona, P.1
  • 252
    • 77952347737 scopus 로고    scopus 로고
    • Accurate calculation and modeling of the adiabatic connection in density functional theory
    • Teale, A.M., S. Coriani, and T. Helgaker, 2010, " Accurate calculation and modeling of the adiabatic connection in density functional theory," J. Chem. Phys. 132, 164115. JCPSA6 0021-9606 10.1063/1.3380834
    • (2010) J. Chem. Phys. , vol.132 , pp. 164115
    • Teale, A.M.1    Coriani, S.2    Helgaker, T.3
  • 253
    • 0000058115 scopus 로고
    • The crystal structure of orthorhombic hexatriacontane (Equation presented)
    • Teare, P.W., 1959, " The crystal structure of orthorhombic hexatriacontane (Equation presented)," Acta Crystallogr. 12, 294-300. ACCRA9 0365-110X 10.1107/S0365110X59000901
    • (1959) Acta Crystallogr. , vol.12 , pp. 294-300
    • Teare, P.W.1
  • 254
    • 36149010772 scopus 로고
    • On stability of molecules in Thomas-Fermi theory
    • Teller, E., 1962, " On stability of molecules in Thomas-Fermi theory," Rev. Mod. Phys. 34, 627-631. RMPHAT 0034-6861 10.1103/RevModPhys.34.627
    • (1962) Rev. Mod. Phys. , vol.34 , pp. 627-631
    • Teller, E.1
  • 255
    • 3542991741 scopus 로고
    • On the density matrices used in Hartree-Fock calculations
    • ter Haar, D., 1960, " On the density matrices used in Hartree-Fock calculations," Physica (Utrecht) 26, 1041-1044. PHYSAG 0031-8914 10.1016/0031-8914(60)90135-X
    • (1960) Physica (Utrecht) , vol.26 , pp. 1041-1044
    • Ter Haar, D.1
  • 256
    • 84937022828 scopus 로고
    • The calculation of atomic fields
    • Thomas, L.H., 1927, " The calculation of atomic fields," Proc. Cambridge Philos. Soc. 23, 542-548. PCPSA4 0008-1981 10.1017/S0305004100011683
    • (1927) Proc. Cambridge Philos. Soc. , vol.23 , pp. 542-548
    • Thomas, L.H.1
  • 257
    • 84874530244 scopus 로고    scopus 로고
    • Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
    • Tkatchenko, A., A. Ambrosetti, and R.A. DiStasio, Jr., 2013, " Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem," J. Chem. Phys. 138, 074106. JCPSA6 0021-9606 10.1063/1.4789814
    • (2013) J. Chem. Phys. , vol.138 , pp. 074106
    • Tkatchenko, A.1    Ambrosetti, A.2    DiStasio, R.A.3
  • 258
    • 61349180195 scopus 로고    scopus 로고
    • Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
    • Tkatchenko, A., and M. Scheffler, 2009, " Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data," Phys. Rev. Lett. 102, 073005. PRLTAO 0031-9007 10.1103/PhysRevLett.102.073005
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
    • Tkatchenko, A.1    Scheffler, M.2
  • 259
    • 0037661644 scopus 로고
    • Application of a self-consistent scheme including exchange and correlation effects to atoms
    • Tong, B.Y., and L.J. Sham, 1966, " Application of a self-consistent scheme including exchange and correlation effects to atoms," Phys. Rev. 144, 1-4. PHRVAO 0031-899X 10.1103/PhysRev.144.1
    • (1966) Phys. Rev. , vol.144 , pp. 1-4
    • Tong, B.Y.1    Sham L, J.2
  • 260
    • 62849086578 scopus 로고    scopus 로고
    • Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
    • Toulouse, J., I.C. Gerber, G. Jansen, A. Savin, and J.G. Ángyán, 2009, " Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation," Phys. Rev. Lett. 102, 096404. PRLTAO 0031-9007 10.1103/PhysRevLett.102.096404
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 096404
    • Toulouse, J.1    Gerber, C.2    Jansen, G.3    Savin, A.4    Ángyán J, G.5
  • 261
    • 0011816035 scopus 로고
    • One-Electron Theory of the Bulk Properties of Crystalline Ar, Kr, and Xe
    • Trickey, S.B., F.R. Green, and F.W. Averill, 1973, " One-Electron Theory of the Bulk Properties of Crystalline Ar, Kr, and Xe," Phys. Rev. B 8, 4822-4832. PLRBAQ 0556-2805 10.1103/PhysRevB.8.4822
    • (1973) Phys. Rev. B , vol.8 , pp. 4822-4832
    • Trickey, S.B.1    Green F, R.2    Averill F, W.3
  • 262
    • 4243669339 scopus 로고
    • Exchange-correlation potential with correct asymptotic behavior
    • van Leeuwen, R., and E.J. Baerends, 1994, " Exchange-correlation potential with correct asymptotic behavior," Phys. Rev. A 49, 2421-2431. PLRAAN 1050-2947 10.1103/PhysRevA.49.2421
    • (1994) Phys. Rev. A , vol.49 , pp. 2421-2431
    • Van Leeuwen, R.1    Baerends E, J.2
  • 263
    • 84907992124 scopus 로고    scopus 로고
    • Physical meaning of virtual Kohn-Sham orbitals and orbital energies: An ideal basis for the description of molecular excitations
    • van Meer, R., O.V. Gritsenko, and E.J. Baerends, 2014, " Physical meaning of virtual Kohn-Sham orbitals and orbital energies: an ideal basis for the description of molecular excitations," J. Chem. Theory Comput. 10, 4432-4441. JCTCCE 1549-9618 10.1021/ct500727c
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 4432-4441
    • Van Meer, R.1    Gritsenko O, V.2    Baerends E, J.3
  • 264
    • 0000487710 scopus 로고
    • Current density functional and spin density functional theory for inhomogeneous electronic systems in strong magnetic fields
    • Vignale, G., and M. Rasolt, 1988, " Current density functional and spin density functional theory for inhomogeneous electronic systems in strong magnetic fields," Phys. Rev. B 37, 10685-10696. PRBMDO 0163-1829 10.1103/PhysRevB.37.10685
    • (1988) Phys. Rev. B , vol.37 , pp. 10685-10696
    • Vignale, G.1    Rasolt, M.2
  • 265
    • 5444237332 scopus 로고
    • Local exchange-correlation potential for spin-polarized case: I
    • von Barth, U., and L. Hedin, 1972, " Local exchange-correlation potential for spin-polarized case: I," J. Phys. C 5, 1629-1642. JPSOAW 0022-3719 10.1088/0022-3719/5/13/012
    • (1972) J. Phys. C , vol.5 , pp. 1629-1642
    • Von Barth, U.1    Hedin, L.2
  • 266
    • 68749098493 scopus 로고    scopus 로고
    • Nonlocal van der Waals density functional made simple
    • Vydrov, O.A., and T. Van Voorhis, 2009, " Nonlocal van der Waals density functional made simple," Phys. Rev. Lett. 103, 063004. PRLTAO 0031-9007 10.1103/PhysRevLett.103.063004
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 063004
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 267
    • 0024254814 scopus 로고
    • Before enzymes and templates - Theory of surface metabolism
    • Wächtershäuser, G., 1988, " Before enzymes and templates-Theory of surface metabolism," Microbiol. Rev. 52, 452-484. MBRED3 1070-6275
    • (1988) Microbiol. Rev. , vol.52 , pp. 452-484
    • Wächtershäuser, G.1
  • 268
    • 33645821085 scopus 로고
    • On the interaction of electrons in metals
    • Wigner, E., 1934, " On the interaction of electrons in metals," Phys. Rev. 46, 1002-1011. PHRVAO 0031-899X 10.1103/PhysRev.46.1002
    • (1934) Phys. Rev. , vol.46 , pp. 1002-1011
    • Wigner, E.1
  • 269
    • 36149003702 scopus 로고
    • On the constitution of metallic sodium
    • Wigner, E., and F. Seitz, 1933, " On the constitution of metallic sodium," Phys. Rev. 43, 804-810. PHRVAO 0031-899X 10.1103/PhysRev.43.804
    • (1933) Phys. Rev. , vol.43 , pp. 804-810
    • Wigner, E.1    Seitz, F.2
  • 270
    • 0000628411 scopus 로고
    • On the constitution of metallic sodium. II
    • Wigner, E., and F. Seitz, 1934, " On the constitution of metallic sodium. II," Phys. Rev. 46, 509-524. PHRVAO 0031-899X 10.1103/PhysRev.46.509
    • (1934) Phys. Rev. , vol.46 , pp. 509-524
    • Wigner, E.1    Seitz, F.2
  • 271
    • 36749059482 scopus 로고
    • Four-Dimensional Electron Density Function
    • Wilson, E.B., 1962, " Four-Dimensional Electron Density Function," J. Chem. Phys. 36, 2232-2233. JCPSA6 0021-9606 10.1063/1.1732864
    • (1962) J. Chem. Phys. , vol.36 , pp. 2232-2233
    • Wilson, E.B.1
  • 272
    • 34447122608 scopus 로고    scopus 로고
    • Quantum Monte Carlo calculations of the surface energy of an electron gas
    • Wood, B., N.D.M. Hine, W.M.C. Foulkes, and P. García-González, 2007, " Quantum Monte Carlo calculations of the surface energy of an electron gas," Phys. Rev. B 76, 035403. PRBMDO 1098-0121 10.1103/PhysRevB.76.035403
    • (2007) Phys. Rev. B , vol.76 , pp. 035403
    • Wood, B.1    Hine N, D.M.2    Foulkes W, M.C.3    García-González, P.4
  • 273
    • 33846978150 scopus 로고    scopus 로고
    • Density functional theory for complex fluids
    • Wu, J., and Z. Li, 2007, " Density functional theory for complex fluids," Annu. Rev. Phys. Chem. 58, 85-112. ARPLAP 0066-426X 10.1146/annurev.physchem.58.032806.104650
    • (2007) Annu. Rev. Phys. Chem. , vol.58 , pp. 85-112
    • Wu, J.1    Li, Z.2
  • 274
    • 84887551290 scopus 로고    scopus 로고
    • Testing density functionals for structural phase transitions of solids under pressure: Si, (Equation presented), and Zr
    • Xiao, B., J. Sun, A. Ruzsinszky, J. Feng, R. Haunschild, G.E. Scuseria, and J.P. Perdew, 2013, " Testing density functionals for structural phase transitions of solids under pressure: Si, (Equation presented), and Zr," Phys. Rev. B 88, 184103. PRBMDO 1098-0121 10.1103/PhysRevB.88.184103
    • (2013) Phys. Rev. B , vol.88 , pp. 184103
    • Xiao, B.1    Sun, J.2    Ruzsinszky, A.3    Feng, J.4    Haunschild, R.5    Scuseria G, E.6    Perdew J, P.7
  • 275
    • 84904786975 scopus 로고    scopus 로고
    • Preface: Special Topic on Advances in Density Functional Theory
    • Yang, W., 2014, " Preface: Special Topic on Advances in Density Functional Theory," J. Chem. Phys. 140, 18A101. JCPSA6 0021-9606 10.1063/1.4872309
    • (2014) J. Chem. Phys. , vol.140 , pp. 18A101
    • Yang, W.1
  • 276
    • 84877046628 scopus 로고    scopus 로고
    • Hartree and Thomas: The forefathers of density functional theory
    • Zangwill, A., 2013, " Hartree and Thomas: the forefathers of density functional theory," Arch. Hist. Exact Sci. 67, 331-348. AHESAN 1432-0657 10.1007/s00407-013-0114-4
    • (2013) Arch. Hist. Exact Sci. , vol.67 , pp. 331-348
    • Zangwill, A.1
  • 277
    • 84912043741 scopus 로고    scopus 로고
    • The education of Walter Kohn and the creation of density functional theory
    • Zangwill, A., 2014, " The education of Walter Kohn and the creation of density functional theory," Arch. Hist. Exact Sci. 68, 775-848. AHESAN 1432-0657 10.1007/s00407-014-0140-x
    • (2014) Arch. Hist. Exact Sci. , vol.68 , pp. 775-848
    • Zangwill, A.1
  • 278
    • 0001169488 scopus 로고
    • Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases
    • Zangwill, A., and P. Soven, 1980, " Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases," Phys. Rev. A 21, 1561-1572. PLRAAN 0556-2791 10.1103/PhysRevA.21.1561
    • (1980) Phys. Rev. A , vol.21 , pp. 1561-1572
    • Zangwill, A.1    Soven, P.2
  • 279
    • 56749182335 scopus 로고    scopus 로고
    • Linear-scaling total energy calculations with the tight-binding Korringa-Kohn-Rostoker Green function method
    • Zeller, R., 2008, " Linear-scaling total energy calculations with the tight-binding Korringa-Kohn-Rostoker Green function method," Philos. Mag. 88, 2807-2815. PMHABF 1478-6435 10.1080/14786430802406256
    • (2008) Philos. Mag. , vol.88 , pp. 2807-2815
    • Zeller, R.1
  • 280
    • 40549127108 scopus 로고    scopus 로고
    • Density functionals with broad applicability in chemistry
    • Zhao, Y., and D.G. Truhlar, 2008, " Density functionals with broad applicability in chemistry," Acc. Chem. Res. 41, 157-167. ACHRE4 0001-4842 10.1021/ar700111a
    • (2008) Acc. Chem. Res. , vol.41 , pp. 157-167
    • Zhao, Y.1    Truhlar D, G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.