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Volumn 59, Issue 2, 2009, Pages 81-168

Electronic structure quantum Monte Carlo

Author keywords

Computational methods; Condensed matter; Correlated electrons; Electronic structure; Fermion nodes; Pfaffians; Quantum Monte Carlo

Indexed keywords


EID: 72749102306     PISSN: 03230465     EISSN: None     Source Type: Journal    
DOI: 10.2478/v10155-010-0095-7     Document Type: Article
Times cited : (41)

References (131)
  • 1
    • 33645682531 scopus 로고    scopus 로고
    • Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations
    • Apr
    • M. Bajdich, L. Mitas, G. Drobný, L. K. Wagner, and K. E. Schmidt. Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations. Phys. Rev. Lett., 96(13):130201, Apr 2006.
    • (2006) Phys. Rev. Lett. , vol.96 , Issue.13 , pp. 130201
    • Bajdich, M.1    Mitas, L.2    Drobný, G.3    Wagner, L.K.4    Schmidt, K.E.5
  • 2
    • 41449092977 scopus 로고    scopus 로고
    • Pfaffian pairing and backflow wave functions for electronic structure quantum monte carlo methods
    • M. Bajdich, L. Mitas, L. K.Wagner, and K. E. Schmidt. Pfaffian pairing and backflow wave functions for electronic structure quantum monte carlo methods. Phys. Rev. B, 77(11):115112, 2008.
    • (2008) Phys. Rev. B , vol.77 , Issue.11 , pp. 115112
    • Bajdich, M.1    Mitas, L.2    Wagner, L.K.3    Schmidt, K.E.4
  • 3
    • 0037158125 scopus 로고    scopus 로고
    • Benchmark quantum Monte Carlo calculations
    • J.C. Grossman. Benchmark quantum Monte Carlo calculations. J Chem. Phys., 117:1434, 2002.
    • (2002) J Chem. Phys. , vol.117 , pp. 1434
    • Grossman, J.C.1
  • 4
    • 0035934533 scopus 로고    scopus 로고
    • On the accuracy of the fixed-node diffusion quantum monte carlo method
    • Sebastian Manten and Arne Lüchow. On the accuracy of the fixed-node diffusion quantum monte carlo method. J. Chem. Phys., 115(12):5362-5366, 2001.
    • (2001) J. Chem. Phys. , vol.115 , Issue.12 , pp. 5362-5366
    • Manten, S.1    Lüchow, A.2
  • 6
    • 0035842238 scopus 로고    scopus 로고
    • Linear-scaling quantum Monte Carlo calculations
    • Nov
    • A. J. Williamson, Randolph Q. Hood, and J. C. Grossman. Linear-scaling quantum Monte Carlo calculations. Phys. Rev. Lett., 87(24):246406, Nov 2001.
    • (2001) Phys. Rev. Lett. , vol.87 , Issue.24 , pp. 246406
    • Williamson, A.J.1    Hood, R.Q.2    Grossman, J.C.3
  • 10
    • 84956767824 scopus 로고
    • The wave mechanics of an atom with a non-Coulomb central field
    • D. R. Hartree. The wave mechanics of an atom with a non-Coulomb central field. Proc. Cambridge Philos. Soc., 24:89, 1928.
    • (1928) Proc. Cambridge Philos. Soc. , vol.24 , pp. 89
    • Hartree, D.R.1
  • 11
    • 33751029771 scopus 로고
    • Uber den grundterm der zweielektronenprobleme von H-, He, Li+, Be++, usw
    • Egil A. Hylleraas. Uber den grundterm der zweielektronenprobleme von H-, He, Li+, Be++, usw. Z. Phys., 65:209-225, 1930.
    • (1930) Z. Phys. , vol.65 , pp. 209-225
    • Hylleraas, E.A.1
  • 12
    • 0348215956 scopus 로고
    • Neue berechnung der energie des heliums im grundzustande, sowie des tiefsten terms von ortho-helium
    • E. A. Hylleraas. Neue berechnung der energie des heliums im grundzustande, sowie des tiefsten terms von ortho-helium. Z. Phys., 54, 1929.
    • (1929) Z. Phys. , vol.54
    • Hylleraas, E.A.1
  • 13
    • 34250926854 scopus 로고
    • Näherungsmethode zur lösung des quantenmechanischen mehrkörperproblems
    • V. Fock. Näherungsmethode zur lösung des quantenmechanischen mehrkörperproblems. Z. Phys, 61(1-2), 1930.
    • (1930) Z. Phys , vol.61 , Issue.1-2
    • Fock, V.1
  • 14
    • 0001883715 scopus 로고
    • Uber gasentartung und paramagnetismus
    • W. Pauli. Uber gasentartung und paramagnetismus. Z. Phys., 41:81-102, 1927.
    • (1927) Z. Phys. , vol.41 , pp. 81-102
    • Pauli, W.1
  • 15
    • 0000573746 scopus 로고
    • Note on Hartree's method
    • Jan
    • J. C. Slater. Note on Hartree's method. Phys. Rev., 35(2):210-211, Jan 1930.
    • (1930) Phys. Rev. , vol.35 , Issue.2 , pp. 210-211
    • Slater, J.C.1
  • 16
    • 34250940025 scopus 로고
    • Uber die quantenmechanik der elektronen in kristallgittern
    • Felix Bloch. Uber die quantenmechanik der elektronen in kristallgittern. Z. Phys., 52:555-600, 1929.
    • (1929) Z. Phys. , vol.52 , pp. 555-600
    • Bloch, F.1
  • 17
    • 36149003702 scopus 로고
    • On the constitution of metallic sodium
    • May
    • E. Wigner and F. Seitz. On the constitution of metallic sodium. Phys. Rev., 43(10):804-810, May 1933.
    • (1933) Phys. Rev. , vol.43 , Issue.10 , pp. 804-810
    • Wigner, E.1    Seitz, F.2
  • 18
    • 0000628411 scopus 로고
    • On the constitution of metallic sodium. ii
    • Sep
    • E. Wigner and F. Seitz. On the constitution of metallic sodium. ii. Phys. Rev., 46(6):509-524, Sep 1934.
    • (1934) Phys. Rev. , vol.46 , Issue.6 , pp. 509-524
    • Wigner, E.1    Seitz, F.2
  • 19
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Nov
    • P. Hohenberg and W. Kohn. Inhomogeneous electron gas. Phys. Rev., 136(3B):B864-B871, Nov 1964.
    • (1964) Phys. Rev. , vol.136 , Issue.3 B
    • Hohenberg, P.1    Kohn, W.2
  • 20
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Nov
    • W. Kohn and L. J. Sham. Self-consistent equations including exchange and correlation effects. Phys. Rev., 140(4A):A1133-A1138, Nov 1965.
    • (1965) Phys. Rev. , vol.140 , Issue.4 A
    • Kohn, W.1    Sham, L.J.2
  • 21
    • 0001802479 scopus 로고
    • Use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules
    • J. Čížek. Use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules. Adv. Chem. Phys., 14:35, 1969.
    • (1969) Adv. Chem. Phys. , vol.14 , pp. 35
    • Čížek, J.1
  • 23
    • 33744691386 scopus 로고
    • Ground state of the electron gas by a stochastic method
    • Aug
    • D. M. Ceperley and B. J. Alder. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett., 45(7):566-569, Aug 1980.
    • (1980) Phys. Rev. Lett. , vol.45 , Issue.7 , pp. 566-569
    • Ceperley, D.M.1    Alder, B.J.2
  • 24
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. the role of exact exchange
    • Axel D. Becke. Density-functional thermochemistry. III. the role of exact exchange. J. Chem. Phys., 98(7):5648-5652, 1993.
    • (1993) J. Chem. Phys. , vol.98 , Issue.7 , pp. 5648-5652
    • Becke, A.D.1
  • 25
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • Sep
    • A. D. Becke. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A, 38(6):3098-3100, Sep 1988.
    • (1988) Phys. Rev. A , vol.38 , Issue.6 , pp. 3098-3100
    • Becke, A.D.1
  • 26
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlationenergy formula into a functional of the electron density
    • Jan
    • Chengteh Lee, Weitao Yang, and Robert G. Parr. Development of the Colle-Salvetti correlationenergy formula into a functional of the electron density. Phys. Rev. B, 37(2):785-789, Jan 1988.
    • (1988) Phys. Rev. B , vol.37 , Issue.2 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 27
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Oct
    • John P. Perdew, Kieron Burke, and Matthias Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett., 77(18):3865-3868, Oct 1996.
    • (1996) Phys. Rev. Lett. , vol.77 , Issue.18 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 28
    • 0001276540 scopus 로고
    • Density-functional calculation of sub-band structure in accumulation and inversion layers
    • Apr
    • T. Ando. Density-functional calculation of sub-band structure in accumulation and inversion layers. Phys. Rev. B, 13(8):3468-3477, Apr 1976.
    • (1976) Phys. Rev. B , vol.13 , Issue.8 , pp. 3468-3477
    • Ando, T.1
  • 29
    • 0001169488 scopus 로고
    • Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases
    • May
    • A. Zangwill and Paul Soven. Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases. Phys. Rev. A, 21(5):1561-1572, May 1980.
    • (1980) Phys. Rev. A , vol.21 , Issue.5 , pp. 1561-1572
    • Zangwill, A.1    Soven, P.2
  • 30
    • 33646621026 scopus 로고
    • Descriptions of exchange and correlation effects in inhomogeneous electron systems
    • Oct
    • O. Gunnarsson, M. Jonson, and B. I. Lundqvist. Descriptions of exchange and correlation effects in inhomogeneous electron systems. Phys. Rev. B, 20(8):3136-3164, Oct 1979.
    • (1979) Phys. Rev. B , vol.20 , Issue.8 , pp. 3136-3164
    • Gunnarsson, O.1    Jonson, M.2    Lundqvist, B.I.3
  • 31
    • 26144450583 scopus 로고
    • Self-interaction correction to density-functional approximations for many-electron systems
    • May
    • J. P. Perdew and Alex Zunger. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B, 23(10):5048-5079, May 1981.
    • (1981) Phys. Rev. B , vol.23 , Issue.10 , pp. 5048-5079
    • Perdew, J.P.1    Zunger, A.2
  • 32
    • 0001437693 scopus 로고
    • Band theory and Mott insulators: Hubbard U instead of Stoner I
    • Jul
    • Vladimir I. Anisimov, Jan Zaanen, and Ole K. Andersen. Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys. Rev. B, 44(3):943-954, Jul 1991.
    • (1991) Phys. Rev. B , vol.44 , Issue.3 , pp. 943-954
    • Anisimov, V.I.1    Zaanen, J.2    Andersen, O.K.3
  • 35
    • 0000962117 scopus 로고    scopus 로고
    • Correlated sampling in quantum Monte Carlo: A route to forces
    • C. Filippi and C. J. Umrigar. Correlated sampling in quantum Monte Carlo: A route to forces. Phys Rev B, 61:R16291, 2000.
    • (2000) Phys Rev B , vol.61
    • Filippi, C.1    Umrigar, C.J.2
  • 36
    • 0000566681 scopus 로고
    • Fixed-node quantum Monte Carlo for molecules[sup a) b)]
    • Peter J. Reynolds, David M. Ceperley, Berni J. Alder, andWilliam A. Lester Jr. Fixed-node quantum Monte Carlo for molecules[sup a) b)]. J. Chem. Phys., 77(11):5593-5603, 1982.
    • (1982) J. Chem. Phys. , vol.77 , Issue.11 , pp. 5593-5603
    • Reynolds, P.J.1    Ceperley, D.M.2    Alder, B.J.3    Lester, Jr.W.A.4
  • 37
    • 0007075256 scopus 로고
    • Monte Carlo solution of Schrödinger's equation
    • R. C. Grimm and R. G. Storer. Monte Carlo solution of Schrödinger's equation. J. Comp. Phys., 7:134-156, 1971.
    • (1971) J. Comp. Phys. , vol.7 , pp. 134-156
    • Grimm, R.C.1    Storer, R.G.2
  • 42
    • 36749113702 scopus 로고
    • A new look at correlation energy in atomic and molecular systems. ii. the application of the Green's function Monte Carlo method to LiH
    • Jules W. Moskowitz, K. E. Schmidt, Michael A. Lee, and M. H. Kalos. A new look at correlation energy in atomic and molecular systems. ii. the application of the Green's function Monte Carlo method to LiH. J. Chem. Phys., 77(1):349-355, 1982.
    • (1982) J. Chem. Phys. , vol.77 , Issue.1 , pp. 349-355
    • Moskowitz, J.W.1    Schmidt, K.E.2    Lee, M.A.3    Kalos, M.H.4
  • 43
    • 36549103432 scopus 로고
    • Quantum Monte Carlo for molecules: Green's function and nodal release
    • D. M. Ceperley and B. J. Alder. Quantum Monte Carlo for molecules: Green's function and nodal release. J. Chem. Phys., 81(12):5833-5844, 1984.
    • (1984) J. Chem. Phys. , vol.81 , Issue.12 , pp. 5833-5844
    • Ceperley, D.M.1    Alder, B.J.2
  • 44
    • 0001429775 scopus 로고
    • Green's function Monte Carlo for few fermion problems
    • D. M. Arnow, M. H. Kalos, Michael A. Lee, and K. E. Schmidt. Green's function Monte Carlo for few fermion problems. J. Chem. Phys., 77(11):5562-5572, 1982.
    • (1982) J. Chem. Phys. , vol.77 , Issue.11 , pp. 5562-5572
    • Arnow, D.M.1    Kalos, M.H.2    Lee, M.A.3    Schmidt, K.E.4
  • 45
    • 3342957563 scopus 로고
    • Exact Monte Carlo calculation for few-electron systems
    • Nov
    • Shiwei Zhang and M. H. Kalos. Exact Monte Carlo calculation for few-electron systems. Phys. Rev. Lett., 67(22):3074-3077, Nov 1991.
    • (1991) Phys. Rev. Lett. , vol.67 , Issue.22 , pp. 3074-3077
    • Zhang, S.1    Kalos, M.H.2
  • 46
  • 47
    • 36449006126 scopus 로고
    • Quantum chemistry by random walk: Exact treatment of many-electron systems
    • James B. Anderson, Carol A. Traynor, and Bruce M. Boghosian. Quantum chemistry by random walk: Exact treatment of many-electron systems. J. Chem. Phys., 95(10):7418-7425, 1991.
    • (1991) J. Chem. Phys. , vol.95 , Issue.10 , pp. 7418-7425
    • Anderson, J.B.1    Traynor, C.A.2    Boghosian, B.M.3
  • 48
    • 0000808049 scopus 로고
    • An accurate quantum Monte Carlo calculation of the barrier height for the reaction H + H2 → H2 + H
    • Drake L. Diedrich and James B. Anderson. An accurate quantum Monte Carlo calculation of the barrier height for the reaction H + H2 → H2 + H. Science, 258:786-788, 1992.
    • (1992) Science , vol.258 , pp. 786-788
    • Diedrich, D.L.1    Anderson, J.B.2
  • 50
    • 27144455719 scopus 로고    scopus 로고
    • Computational complexity and fundamental limitations to fermionic quantum Monte Carlo simulations
    • Matthias Troyer and Uwe-Jens Wiese. Computational complexity and fundamental limitations to fermionic quantum Monte Carlo simulations. Phys. Rev. Lett., 94(17):170201, 2005.
    • (2005) Phys. Rev. Lett. , vol.94 , Issue.17 , pp. 170201
    • Troyer, M.1    Wiese, U.-J.2
  • 52
    • 0001436452 scopus 로고
    • Cusp conditions for molecular wave functions
    • Russell T Pack andW. Byers Brown. Cusp conditions for molecular wave functions. J. Chem. Phys., 45(2):556-559, 1966.
    • (1966) J. Chem. Phys. , vol.45 , Issue.2 , pp. 556-559
    • Pack, R.T.1    Brown, W.B.2
  • 53
    • 62049084720 scopus 로고    scopus 로고
    • Qwalk: A quantum Monte Carlo program for electronic structure
    • L. K. Wagner, Michal Bajdich, and Lubos Mitas. Qwalk: A quantum Monte Carlo program for electronic structure. J. Comp. Phys., 228:3390-3404, 2009.
    • (2009) J. Comp. Phys. , vol.228 , pp. 3390-3404
    • Wagner, L.K.1    Bajdich, M.2    Mitas, L.3
  • 54
    • 36149021666 scopus 로고
    • Many-body problem with strong forces
    • Jun
    • Robert Jastrow. Many-body problem with strong forces. Phys. Rev., 98(5):1479-1484, Jun 1955.
    • (1955) Phys. Rev. , vol.98 , Issue.5 , pp. 1479-1484
    • Jastrow, R.1
  • 55
    • 0000993013 scopus 로고
    • Correlated Monte Carlo wave functions for some cations and anions of the first row atoms
    • J. W. Moskowitz and K. E. Schmidt. Correlated Monte Carlo wave functions for some cations and anions of the first row atoms. J. Chem. Phys., 97(5):3382-3385, 1992.
    • (1992) J. Chem. Phys. , vol.97 , Issue.5 , pp. 3382-3385
    • Moskowitz, J.W.1    Schmidt, K.E.2
  • 56
    • 0001073472 scopus 로고
    • Optimized trial wave functions for quantum Monte Carlo calculations
    • Apr
    • C. J. Umrigar, K. G. Wilson, and J. W. Wilkins. Optimized trial wave functions for quantum Monte Carlo calculations. Phys. Rev. Lett., 60(17):1719-1722, Apr 1988.
    • (1988) Phys. Rev. Lett. , vol.60 , Issue.17 , pp. 1719-1722
    • Umrigar, C.J.1    Wilson, K.G.2    Wilkins, J.W.3
  • 57
    • 4243604346 scopus 로고
    • Energy spectrum of the excitations in liquid Helium
    • Jun
    • R. P. Feynman and Michael Cohen. Energy spectrum of the excitations in liquid Helium. Phys. Rev., 102(5):1189-1204, Jun 1956.
    • (1956) Phys. Rev. , vol.102 , Issue.5 , pp. 1189-1204
    • Feynman, R.P.1    Cohen, M.2
  • 58
    • 4243764273 scopus 로고
    • Structure of the ground state of a fermion fluid
    • Sep
    • K. E. Schmidt, Michael A. Lee, M. H. Kalos, and G. V. Chester. Structure of the ground state of a fermion fluid. Phys. Rev. Lett., 47(11):807-810, Sep 1981.
    • (1981) Phys. Rev. Lett. , vol.47 , Issue.11 , pp. 807-810
    • Schmidt, K.E.1    Lee, M.A.2    Kalos, M.H.3    Chester, G.V.4
  • 60
    • 0000917346 scopus 로고
    • Effects of three-body and backflow correlations in the two-dimensional electron gas
    • Oct
    • Yongkyung Kwon, D. M. Ceperley, and Richard M. Martin. Effects of three-body and backflow correlations in the two-dimensional electron gas. Phys. Rev. B, 48(16):12037-12046, Oct 1993.
    • (1993) Phys. Rev. B , vol.48 , Issue.16 , pp. 12037-12046
    • Kwon, Y.1    Ceperley, D.M.2    Martin, R.M.3
  • 61
    • 0000658959 scopus 로고
    • Quantum Monte Carlo calculation of the fermi-liquid parameters in the two-dimensional electron gas
    • Jul
    • Yongkyung Kwon, D. M. Ceperley, and Richard M. Martin. Quantum Monte Carlo calculation of the fermi-liquid parameters in the two-dimensional electron gas. Phys. Rev. B, 50(3):1684-1694, Jul 1994.
    • (1994) Phys. Rev. B , vol.50 , Issue.3 , pp. 1684-1694
    • Kwon, Y.1    Ceperley, D.M.2    Martin, R.M.3
  • 62
    • 0000032744 scopus 로고    scopus 로고
    • Transient-estimate Monte Carlo in the two-dimensional electron gas
    • Mar
    • Yongkyung Kwon, D. M. Ceperley, and Richard M. Martin. Transient-estimate Monte Carlo in the two-dimensional electron gas. Phys. Rev. B, 53(11):7376-7382, Mar 1996.
    • (1996) Phys. Rev. B , vol.53 , Issue.11 , pp. 7376-7382
    • Kwon, Y.1    Ceperley, D.M.2    Martin, R.M.3
  • 64
    • 33845674060 scopus 로고    scopus 로고
    • Inhomogeneous backflow transformations in quantum Monte Carlo calculations
    • P. Lopez Rios, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs. Inhomogeneous backflow transformations in quantum Monte Carlo calculations. Phys. Rev. E, 74(6):066701, 2006.
    • (2006) Phys. Rev. E , vol.74 , Issue.6 , pp. 066701
    • Rios, P.L.1    Ma, A.2    Drummond, N.D.3    Towler, M.D.4    Needs, R.J.5
  • 66
    • 36549104649 scopus 로고
    • Valence quantum Monte Carlo with ab initio effective core potentials
    • Brian L. Hammond, Peter J. Reynolds, and Jr. William A. Lester. Valence quantum Monte Carlo with ab initio effective core potentials. J. Chem. Phys., 87(2):1130-1136, 1987.
    • (1987) J. Chem. Phys. , vol.87 , Issue.2 , pp. 1130-1136
    • Hammond, B.L.1    Reynolds, Jr.P.J.2    Lester, W.A.3
  • 67
    • 0000435255 scopus 로고
    • Non-local pseudopotentials and diffusion Monte Carlo
    • Lubos Mitas, Eric L. Shirley, and David M. Ceperley. Non-local pseudopotentials and diffusion Monte Carlo. J. Chem. Phys., 95(5):3467-3475, 1991.
    • (1991) J. Chem. Phys. , vol.95 , Issue.5 , pp. 3467-3475
    • Mitas, L.1    Shirley, E.L.2    Ceperley, D.M.3
  • 68
    • 0001558270 scopus 로고
    • Quantum Monte Carlo calculation of the Fe atom
    • Jun
    • Lubos Mitas. Quantum Monte Carlo calculation of the Fe atom. Phys. Rev. A, 49(6):4411-4414, Jun 1994.
    • (1994) Phys. Rev. A , vol.49 , Issue.6 , pp. 4411-4414
    • Mitas, L.1
  • 69
    • 0013544130 scopus 로고    scopus 로고
    • Probing the accuracy of pseudopotentials for transition metals in quantum Monte Carlo calculations
    • Heinz-Jurgen Flad and Michael Dolg. Probing the accuracy of pseudopotentials for transition metals in quantum Monte Carlo calculations. J. Chem. Phys., 107(19):7951-7959, 1997.
    • (1997) J. Chem. Phys. , vol.107 , Issue.19 , pp. 7951-7959
    • Flad, H.-J.1    Dolg, M.2
  • 72
    • 27144556953 scopus 로고    scopus 로고
    • Diffusion Monte Carlo method with lattice regularization
    • Michele Casula, Claudia Filippi, and Sandro Sorella. Diffusion Monte Carlo method with lattice regularization. Phys. Rev. Lett., 95(10):100201, 2005.
    • (2005) Phys. Rev. Lett. , vol.95 , Issue.10 , pp. 100201
    • Casula, M.1    Filippi, C.2    Sorella, S.3
  • 73
    • 0004131477 scopus 로고
    • A FORTRAN subroutine for minimization by quasi-Newton methods
    • June. Harwell routine VA10A
    • R. Fletcher. A FORTRAN subroutine for minimization by quasi-Newton methods. Report R7125 AERE, Harwell, ENGLAND, June 1972. Harwell routine VA10A.
    • (1972) Report R7125 AERE, Harwell, ENGLAND
    • Fletcher, R.1
  • 74
    • 18244367393 scopus 로고    scopus 로고
    • Energy and variance optimization of many-body wave functions
    • C. J. Umrigar and C. Filippi. Energy and variance optimization of many-body wave functions. Phys Rev Lett, 94:150201, 2005.
    • (2005) Phys Rev Lett , vol.94 , pp. 150201
    • Umrigar, C.J.1    Filippi, C.2
  • 75
    • 0001718549 scopus 로고    scopus 로고
    • Optimization of quantum Monte Carlo wave functions using analytical energy derivatives
    • Xi Lin, Hongkai Zhang, and Andrew M. Rappe. Optimization of quantum Monte Carlo wave functions using analytical energy derivatives. J. Chem. Phys., 112(6):2650-2654, 2000.
    • (2000) J. Chem. Phys. , vol.112 , Issue.6 , pp. 2650-2654
    • Lin, X.1    Zhang, H.2    Rappe, A.M.3
  • 77
    • 0001496853 scopus 로고
    • Separation of angles in the two-electron problem
    • Mar
    • G. Breit. Separation of angles in the two-electron problem. Phys. Rev., 35(6):569-578, Mar 1930.
    • (1930) Phys. Rev. , vol.35 , Issue.6 , pp. 569-578
    • Breit, G.1
  • 78
    • 33750296949 scopus 로고
    • Uber den grundzustand des heliumatoms
    • E. A. Hylleraas. Uber den grundzustand des heliumatoms. Z. Phys., 48, 1928.
    • (1928) Z. Phys. , vol.48
    • Hylleraas, E.A.1
  • 79
    • 0042841747 scopus 로고
    • 3P helium
    • Apr
    • 3P helium. Phys. Rev. A, 35(8):3550-3553, Apr 1987.
    • (1987) Phys. Rev. A , vol.35 , Issue.8 , pp. 3550-3553
    • Anderson, J.B.1
  • 80
    • 0007130683 scopus 로고
    • Random-walk approach to mapping nodal regions of n-body wave functions: Ground-state Hartree-Fock wave functions for Li-C
    • William A. Glauser, Willard R. Brown, William A. Lester, Jr., D. Bressanini, Brian L. Hammond, and M. L. Kozykowski. Random-walk approach to mapping nodal regions of n-body wave functions: Ground-state Hartree-Fock wave functions for Li-C. J. Chem. Phys., 97(12):9200-9215, 1992
    • (1992) J. Chem. Phys. , vol.97 , Issue.12 , pp. 9200-9215
    • Glauser, W.A.1    Brown, W.R.2    Lester, Jr.W.A.3    Bressanini, D.4    Hammond, B.L.5    Kozykowski, M.L.6
  • 81
    • 0001517420 scopus 로고    scopus 로고
    • Symmetry constraints and variational principles in diffusion quantum Monte Carlo calculations of excited-state energies
    • Aug
    • W. M. C. Foulkes, Randolph Q. Hood, and R. J. Needs. Symmetry constraints and variational principles in diffusion quantum Monte Carlo calculations of excited-state energies. Phys. Rev. B, 60(7):4558-4570, Aug 1999.
    • (1999) Phys. Rev. B , vol.60 , Issue.7 , pp. 4558-4570
    • Foulkes, W.M.C.1    Hood, R.Q.2    Needs, R.J.3
  • 83
    • 28344454070 scopus 로고    scopus 로고
    • An investigation of nodal structures and the construction of trial wave functions
    • Dario Bressanini, Gabriele Morosi, and Silvia Tarasco. An investigation of nodal structures and the construction of trial wave functions. J. Chem. Phys., 123(20):204109, 2005.
    • (2005) J. Chem. Phys. , vol.123 , Issue.20 , pp. 204109
    • Bressanini, D.1    Morosi, G.2    Tarasco, S.3
  • 84
    • 33947227272 scopus 로고    scopus 로고
    • Alleviation of the fermion-sign problem by optimization of many-body wave functions
    • C. J. Umrigar, Julien Toulouse, Claudia Filippi, S. Sorella, and R. G. Hennig. Alleviation of the fermion-sign problem by optimization of many-body wave functions. Phys. Rev. Lett., 98:110201, 2007.
    • (2007) Phys. Rev. Lett. , vol.98 , pp. 110201
    • Umrigar, C.J.1    Toulouse, J.2    Filippi, C.3    Sorella, S.4    Hennig, R.G.5
  • 85
    • 0142020915 scopus 로고    scopus 로고
    • Geminal wave functions with Jastrow correlation: A first application to atoms
    • Michele Casula and Sandro Sorella. Geminal wave functions with Jastrow correlation: A first application to atoms. J. Chem. Phys., 119(13):6500-6511, 2003.
    • (2003) J. Chem. Phys. , vol.119 , Issue.13 , pp. 6500-6511
    • Casula, M.1    Sorella, S.2
  • 86
    • 8344267875 scopus 로고    scopus 로고
    • Correlated geminal wave function for molecules: An efficient resonating valence bond approach
    • Michele Casula, Claudio Attaccalite, and Sandro Sorella. Correlated geminal wave function for molecules: An efficient resonating valence bond approach. J. Chem. Phys., 121(15):7110-7126, 2004.
    • (2004) J. Chem. Phys. , vol.121 , Issue.15 , pp. 7110-7126
    • Casula, M.1    Attaccalite, C.2    Sorella, S.3
  • 88
    • 33745293918 scopus 로고    scopus 로고
    • Structure of fermion nodes and nodal cells
    • Jun
    • Lubos Mitas. Structure of fermion nodes and nodal cells. Phys. Rev. Lett., 96(24):240402, Jun 2006.
    • (2006) Phys. Rev. Lett. , vol.96 , Issue.24 , pp. 240402
    • Mitas, L.1
  • 90
    • 0001489944 scopus 로고
    • Generic properties of eigenfunctions
    • K. Uhlenbeck. Generic properties of eigenfunctions. Amer. J. Math., 98(4):1059-1078, 1976.
    • (1976) Amer. J. Math. , vol.98 , Issue.4 , pp. 1059-1078
    • Uhlenbeck, K.1
  • 91
    • 27144447702 scopus 로고    scopus 로고
    • Unexpected symmetry in the nodal structure of the He atom
    • Dario Bressanini and Peter J. Reynolds. Unexpected symmetry in the nodal structure of the He atom. Phys. Rev. Lett., 95(11):110201, 2005.
    • (2005) Phys. Rev. Lett. , vol.95 , Issue.11 , pp. 110201
    • Bressanini, D.1    Reynolds, P.J.2
  • 92
    • 33644966352 scopus 로고    scopus 로고
    • Approximate and exact nodes of fermionic wave functions: Coordinate transformations and topologies
    • Michal Bajdich, Lubos Mitas, Gabriel Drobny, and Lucas K. Wagner. Approximate and exact nodes of fermionic wave functions: Coordinate transformations and topologies. Phys. Rev. B, 72(7):075131, 2005.
    • (2005) Phys. Rev. B , vol.72 , Issue.7 , pp. 075131
    • Bajdich, M.1    Mitas, L.2    Drobny, G.3    Wagner, L.K.4
  • 93
    • 0035826619 scopus 로고    scopus 로고
    • Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar
    • Ivan Ovcharenko, Alan Aspuru-Guzik, and William A. Lester, Jr. Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar. J. Chem. Phys., 114(18):7790-7794, 2001.
    • (2001) J. Chem. Phys. , vol.114 , Issue.18 , pp. 7790-7794
    • Ovcharenko, I.1    Aspuru-Guzik, A.2    Lester, Jr.W.A.3
  • 94
    • 0041536947 scopus 로고    scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. vi. sextuple zeta correlation consistent basis sets for boron through neon
    • A. K.Wilson, T. V. Mourik, and T. H. Dunning, Jr. Gaussian basis sets for use in correlated molecular calculations. vi. sextuple zeta correlation consistent basis sets for boron through neon. J. Mol. Struc.: THEOCHEM, 388:339, 1997.
    • (1997) J. Mol. Struc.: THEOCHEM , vol.388 , pp. 339
    • Wilson, A.K.1    Mourik, T.V.2    Dunning, Jr.T.H.3
  • 99
    • 33746285791 scopus 로고
    • Exact matrix representation of the rvb wave functions
    • M. Bhattacharjee. Exact matrix representation of the rvb wave functions. Z. Phys. B, 82, 1991.
    • (1991) Z. Phys. B , vol.82
    • Bhattacharjee, M.1
  • 100
    • 28844469445 scopus 로고    scopus 로고
    • 0 superfluid phase transition in neutron matter with realistic nuclear potentials and modern many-body theories
    • also in arXiv.org, nucl-th/0607034
    • 0 superfluid phase transition in neutron matter with realistic nuclear potentials and modern many-body theories. Phys. Rev. Lett., 95(19):192501, 2005. also in arXiv.org, nucl-th/0607034.
    • (2005) Phys. Rev. Lett. , vol.95 , Issue.19 , pp. 192501
    • Fabrocini, A.1    Fantoni, S.2    Illarionov, A.Yu.3    Schmidt, K.E.4
  • 101
    • 0242386284 scopus 로고
    • On the theory of permutants
    • reprinted in The collected mathematical papers of Arthur Cayley, Cambridge [Eng.] The University Press, Cambridge, vol.2, pp. 19 (1889)
    • A. Cayley. On the theory of permutants. Cambridge and Mathematical Journal, 7:40-51, 1852. reprinted in The collected mathematical papers of Arthur Cayley, Cambridge [Eng.] The University Press, Cambridge, vol.2, pp. 19 (1889).
    • (1852) Cambridge and Mathematical Journal , vol.7 , pp. 40-51
    • Cayley, A.1
  • 103
    • 0002777429 scopus 로고
    • Nonintersecting paths, pfaffians, and plane partitions
    • J. R. Stembridge. Nonintersecting paths, pfaffians, and plane partitions. Adv. Math., 83, 1990.
    • (1990) Adv. Math. , vol.83
    • Stembridge, J.R.1
  • 104
    • 84910870439 scopus 로고
    • Sur les déterminants gauches
    • reprinted in The collected mathematical papers of Arthur Cayley, Cambridge [Eng.] The University Press, Cambridge, vol.1, pp. 410-413 (1889)
    • A. Cayley. Sur les déterminants gauches. J. Reine Angew. Math., 38:93-96, 1849. reprinted in The collected mathematical papers of Arthur Cayley, Cambridge [Eng.] The University Press, Cambridge, vol.1, pp. 410-413 (1889).
    • (1849) J. Reine Angew. Math. , vol.38 , pp. 93-96
    • Cayley, A.1
  • 108
    • 33645478284 scopus 로고
    • Pair wave functions for strongly correlated fermions and their determinantal representation
    • J. P. Bouchaud, A. S. George, and C. L'huillier. Pair wave functions for strongly correlated fermions and their determinantal representation. J. Phys. France(Paris), 49, 1988.
    • (1988) J. Phys. France(Paris) , vol.49
    • Bouchaud, J.P.1    George, A.S.2    L'huillier, C.3
  • 109
    • 0024019984 scopus 로고
    • New wave functions for strongly correlated fermions and their determinantal representation
    • J. P. Bouchaud and C. L'huillier. New wave functions for strongly correlated fermions and their determinantal representation. Physica C: Superconductivity, 153(3):1169-1170, 1988.
    • (1988) Physica C: Superconductivity , vol.153 , Issue.3 , pp. 1169-1170
    • Bouchaud, J.P.1    L'huillier, C.2
  • 110
    • 0347190979 scopus 로고
    • Theory of superconductivity
    • Dec
    • J. Bardeen, L. N. Cooper, and J. R. Schrieffer. Theory of superconductivity. Phys. Rev., 108(5):1175-1204, Dec 1957.
    • (1957) Phys. Rev. , vol.108 , Issue.5 , pp. 1175-1204
    • Bardeen, J.1    Cooper, L.N.2    Schrieffer, J.R.3
  • 111
    • 0005744966 scopus 로고
    • Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms
    • Walter J. Stevens, Harold Basch, and Morris Krauss. Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms. J. Chem. Phys., 81(12):6026-6033, 1984.
    • (1984) J. Chem. Phys. , vol.81 , Issue.12 , pp. 6026-6033
    • Stevens, W.J.1    Basch, H.2    Krauss, M.3
  • 112
    • 0030589876 scopus 로고    scopus 로고
    • Valence correlation energies from pseudopotential calculations
    • M. Dolg. Valence correlation energies from pseudopotential calculations. Chemical Physics Letters, 250:75-79, 1996.
    • (1996) Chemical Physics Letters , vol.250 , pp. 75-79
    • Dolg, M.1
  • 114
    • 0000631658 scopus 로고
    • An experimental determination of the heat of formation of C2 and the C-H bond dissociation energy in C2H
    • Yihan Bao Randall S. Urdahl and William M. Jackson. An experimental determination of the heat of formation of C2 and the C-H bond dissociation energy in C2H. Chemical Physics Letters, 178:425-428, 1991.
    • (1991) Chemical Physics Letters , vol.178 , pp. 425-428
    • Bao, Y.1    Urdahl, R.S.2    Jackson, W.M.3
  • 116
    • 20844458912 scopus 로고    scopus 로고
    • Correlation energy extrapolation by intrinsic scaling. iv. accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine
    • Laimutis Bytautas and Klaus Ruedenberg. Correlation energy extrapolation by intrinsic scaling. iv. accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine. J. Chem. Phys., 122(15):154110, 2005
    • (2005) J. Chem. Phys. , vol.122 , Issue.15 , pp. 154110
    • Bytautas, L.1    Ruedenberg, K.2
  • 117
    • 34848892965 scopus 로고    scopus 로고
    • Dissociation energy of the water dimer from quantum Monte Carlo calculations
    • SEP 28
    • I. G. Gurtubay and R. J. Needs. Dissociation energy of the water dimer from quantum Monte Carlo calculations. J. Chem. Phys., 127(12):124306, SEP 28 2007.
    • (2007) J. Chem. Phys. , vol.127 , Issue.12 , pp. 124306
    • Gurtubay, I.G.1    Needs, R.J.2
  • 118
    • 34250738958 scopus 로고    scopus 로고
    • Energies of the first row atoms from quantum Monte Carlo
    • JUN 14
    • M. D. Brown, J. R. Trail, P. Lopez Rios, and R. J. Needs. Energies of the first row atoms from quantum Monte Carlo. J. Chem. Phys., 126(22):224110, JUN 14 2007.
    • (2007) J. Chem. Phys. , vol.126 , Issue.22 , pp. 224110
    • Brown, M.D.1    Trail, J.R.2    Rios, P.L.3    Needs, R.J.4
  • 119
    • 0001214875 scopus 로고    scopus 로고
    • Effects of backflow correlation in the three-dimensional electron gas: Quantum Monte Carlo study
    • Sep
    • Yongkyung Kwon, D. M. Ceperley, and Richard M. Martin. Effects of backflow correlation in the three-dimensional electron gas: Quantum Monte Carlo study. Phys. Rev. B, 58(11):6800-6806, Sep 1998.
    • (1998) Phys. Rev. B , vol.58 , Issue.11 , pp. 6800-6806
    • Kwon, Y.1    Ceperley, D.M.2    Martin, R.M.3
  • 120
    • 0347566004 scopus 로고    scopus 로고
    • Backflow correlations for the electron gas and metallic hydrogen
    • M. Holzmann, D. M. Ceperley, C. Pierleoni, and K. Esler. Backflow correlations for the electron gas and metallic hydrogen. Phys. Rev. E, 68(4):046707, 2003.
    • (2003) Phys. Rev. E , vol.68 , Issue.4 , pp. 046707
    • Holzmann, M.1    Ceperley, D.M.2    Pierleoni, C.3    Esler, K.4
  • 121
    • 4243761984 scopus 로고
    • Band gaps and electronic structure of transition-metal compounds
    • J. Zaanen, G. A. Sawatzky, and J. W. Allen. Band gaps and electronic structure of transition-metal compounds. Phys. Rev. Lett., 55(4):418-421, 1985.
    • (1985) Phys. Rev. Lett. , vol.55 , Issue.4 , pp. 418-421
    • Zaanen, J.1    Sawatzky, G.A.2    Allen, J.W.3
  • 123
    • 55149094770 scopus 로고    scopus 로고
    • Quantum Monte Carlo calculations of structural properties of FeO under pressure
    • Jindřich Kolorenč and Lubos Mitas. Quantum Monte Carlo calculations of structural properties of FeO under pressure. Phys. Rev. Lett., 101(18):185502, 2008.
    • (2008) Phys. Rev. Lett. , vol.101 , Issue.18 , pp. 185502
    • Kolorenč, J.1    Mitas, L.2
  • 124
    • 0000747290 scopus 로고    scopus 로고
    • First-principles study on electronic structures and phase stability of mno and feo under high pressure
    • Zhong Fang, Igor V. Solovyev, Hideaki Sawada, and Kiyoyuki Terakura. First-principles study on electronic structures and phase stability of mno and feo under high pressure. Phys. Rev. B, 59:762-774, 1999.
    • (1999) Phys. Rev. B , vol.59 , pp. 762-774
    • Fang, Z.1    Solovyev, I.V.2    Sawada, H.3    Terakura, K.4
  • 125
    • 0000837815 scopus 로고    scopus 로고
    • Effect of defects on the elastic properties of wüstite
    • Jan
    • Jianzhong Zhang. Effect of defects on the elastic properties of wüstite. Phys. Rev. Lett., 84(3):507-510, Jan 2000.
    • (2000) Phys. Rev. Lett. , vol.84 , Issue.3 , pp. 507-510
    • Zhang, J.1
  • 126
    • 4143115975 scopus 로고    scopus 로고
    • Inverse versus normal nias structures as high-pressure phases of feo and mno
    • Z. Fang, K. Terakura, H. Sawada, T. Miyazaki, and I. Solovyev. Inverse versus normal nias structures as high-pressure phases of feo and mno. Phys. Rev. Lett., 81:1027-1030, 1998
    • (1998) Phys. Rev. Lett. , vol.81 , pp. 1027-1030
    • Fang, Z.1    Terakura, K.2    Sawada, H.3    Miyazaki, T.4    Solovyev, I.5
  • 127
    • 0003998388 scopus 로고    scopus 로고
    • D. R.Linde, editor. CRC Press, Boca Raton, FL
    • In D. R.Linde, editor, CRC Handbook of Chemistry and Physics. CRC Press, Boca Raton, FL, 2007.
    • (2007) CRC Handbook of Chemistry and Physics
  • 129
  • 130
    • 0001546828 scopus 로고
    • New stochastic method for systems with broken timereversal symmetry: 2d fermions in a magnetic field
    • Oct
    • G. Ortiz, D. M. Ceperley, and R. M. Martin. New stochastic method for systems with broken timereversal symmetry: 2d fermions in a magnetic field. Phys. Rev. Lett., 71(17):2777-2780, Oct 1993.
    • (1993) Phys. Rev. Lett. , vol.71 , Issue.17 , pp. 2777-2780
    • Ortiz, G.1    Ceperley, D.M.2    Martin, R.M.3
  • 131
    • 33646183083 scopus 로고    scopus 로고
    • Hartree-fock versus quantum monte carlo study of persistent current in a one-dimensional ring with single scatterer
    • P. Vagner, M. Mosko, R. Nemeth, L. K. Wagner, and L. Mitas. Hartree-fock versus quantum monte carlo study of persistent current in a one-dimensional ring with single scatterer. Physica E, 32:350-353, 2005.
    • (2005) Physica E , vol.32 , pp. 350-353
    • Vagner, P.1    Mosko, M.2    Nemeth, R.3    Wagner, L.K.4    Mitas, L.5


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