메뉴 건너뛰기




Volumn 86, Issue 5, 2012, Pages

Self-interaction correction scheme for approximate Kohn-Sham potentials

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONALS; EIGENVALUES; KOHN-SHAM ORBITALS; KOHN-SHAM POTENTIAL; LINEAR-RESPONSE THEORY; SELF-INTERACTION CORRECTIONS; TIME-DEPENDENT; TRANSITION-STATE;

EID: 84870531495     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.86.052518     Document Type: Article
Times cited : (18)

References (62)
  • 1
    • 73449105349 scopus 로고    scopus 로고
    • ARPLAP 0066-426X 10.1146/annurev.physchem.012809.103321
    • R. Baer, E. Livshits, and U. Salzner, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.012809.103321 61, 85 (2010).
    • (2010) Annu. Rev. Phys. Chem. , vol.61 , pp. 85
    • Baer, R.1    Livshits, E.2    Salzner, U.3
  • 4
    • 0000905794 scopus 로고    scopus 로고
    • Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
    • DOI 10.1063/1.477711, PII S0021960698309460
    • D. J. Tozer and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477711 109, 10180 (1998). (Pubitemid 128678452)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.23 , pp. 10180-10189
    • Tozer, D.J.1    Handy, N.C.2
  • 6
    • 84862579675 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.108.253005
    • A. P. Gaiduk, D. S. Firaha, and V. N. Staroverov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.253005 108, 253005 (2012).
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 253005
    • Gaiduk, A.P.1    Firaha, D.S.2    Staroverov, V.N.3
  • 8
    • 33750067508 scopus 로고
    • in edited by P. M. Marcus, J. F. Janak, and A. R. Williams (Plenum, New York
    • J. C. Slater, in Computational Methods in Band Theory, edited by, P. M. Marcus, J. F. Janak, and, A. R. Williams, (Plenum, New York, 1971), pp. 447-457.
    • (1971) Computational Methods in Band Theory , pp. 447-457
    • Slater, J.C.1
  • 9
    • 0002362559 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.179.28
    • J. C. Slater, T. M. Wilson, and J. H. Wood, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.179.28 179, 28 (1969).
    • (1969) Phys. Rev. , vol.179 , pp. 28
    • Slater, J.C.1    Wilson, T.M.2    Wood, J.H.3
  • 11
    • 0042113153 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 12
    • 26144450583 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 14
    • 33645898818 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992).
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 15
    • 0001463624 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.475959
    • E. V. R. de Castro and F. E. Jorge, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475959 108, 5225 (1998).
    • (1998) J. Chem. Phys. , vol.108 , pp. 5225
    • De Castro, E.V.R.1    Jorge, F.E.2
  • 16
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 19
    • 0000058492 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.18.7165
    • J. F. Janak, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.18.7165 18, 7165 (1978).
    • (1978) Phys. Rev. B , vol.18 , pp. 7165
    • Janak, J.F.1
  • 21
    • 0000926672 scopus 로고
    • in edited by R. M. Dreizler and J. da Providência (Plenum, New York
    • J. P. Perdew, in Density Functional Methods in Physics, edited by, R. M. Dreizler, and, J. da Providência, (Plenum, New York, 1985), pp. 265-308.
    • (1985) Density Functional Methods in Physics , pp. 265-308
    • Perdew, J.P.1
  • 22
    • 0000486590 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.84.5172
    • W. Yang, Y. Zhang, and P. W. Ayers, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.5172 84, 5172 (2000).
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 5172
    • Yang, W.1    Zhang, Y.2    Ayers, P.W.3
  • 24
    • 0000812676 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.56.16021
    • J. P. Perdew and M. Levy, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.16021 56, 16021 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 16021
    • Perdew, J.P.1    Levy, M.2
  • 25
    • 33751571076 scopus 로고    scopus 로고
    • Many-electron self-interaction error in approximate density functionals
    • DOI 10.1063/1.2403848
    • P. Mori-Sánchez, A. J. Cohen, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403848 125, 201102 (2006). (Pubitemid 44847655)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.20 , pp. 201102
    • Mori-Sanchez, P.1    Cohen, A.J.2    Yang, W.3
  • 26
    • 33947318633 scopus 로고    scopus 로고
    • Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, Li H+, and Ne2+
    • DOI 10.1063/1.2566637
    • A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2566637 126, 104102 (2007). (Pubitemid 46440077)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.10 , pp. 104102
    • Ruzsinszky, A.1    Perdew, J.P.2    Csonka, G.I.3    Vydrov, O.A.4    Scuseria, G.E.5
  • 27
    • 34247352888 scopus 로고    scopus 로고
    • Tests of functionals for systems with fractional electron number
    • DOI 10.1063/1.2723119
    • O. A. Vydrov, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2723119 126, 154109 (2007). (Pubitemid 46644911)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.15 , pp. 154109
    • Vydrov, O.A.1    Scuseria, G.E.2    Perdew, J.P.3
  • 28
    • 49449097052 scopus 로고    scopus 로고
    • SCIEAS 0036-8075 10.1126/science.1158722
    • A. J. Cohen, P. Mori-Sánchez, and W. Yang, Science SCIEAS 0036-8075 10.1126/science.1158722 321, 792 (2008).
    • (2008) Science , vol.321 , pp. 792
    • Cohen, A.J.1    Mori-Sánchez, P.2    Yang, W.3
  • 29
    • 61349159958 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.102.066403
    • P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.066403 102, 066403 (2009).
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 066403
    • Mori-Sánchez, P.1    Cohen, A.J.2    Yang, W.3
  • 32
    • 0001475454 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.478522
    • C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158
    • Adamo, C.1    Barone, V.2
  • 33
    • 33845342553 scopus 로고    scopus 로고
    • Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
    • DOI 10.1063/1.2387954
    • A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2387954 125, 194112 (2006). (Pubitemid 44867325)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.19 , pp. 194112
    • Ruzsinszky, A.1    Perdew, J.P.2    Csonka, G.I.3    Vydrov, O.A.4    Scuseria, G.E.5
  • 34
    • 0000495812 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.479924
    • S. Liu, P. W. Ayers, and R. G. Parr, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479924 111, 6197 (1999).
    • (1999) J. Chem. Phys. , vol.111 , pp. 6197
    • Liu, S.1    Ayers, P.W.2    Parr, R.G.3
  • 35
    • 0000442705 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.83.5459
    • A. Görling, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 83.5459 83, 5459 (1999).
    • (1999) Phys. Rev. Lett. , vol.83 , pp. 5459
    • Görling, A.1
  • 36
    • 0035828365 scopus 로고    scopus 로고
    • Sum rules for exchange and correlation potentials
    • DOI 10.1063/1.1379333
    • P. W. Ayers and M. Levy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1379333 115, 4438 (2001). (Pubitemid 32902693)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.10 , pp. 4438-4443
    • Ayers, P.W.1    Levy, M.2
  • 37
    • 80155164960 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.107.183002
    • X. Andrade and A. Aspuru-Guzik, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.183002 107, 183002 (2011).
    • (2011) Phys. Rev. Lett. , vol.107 , pp. 183002
    • Andrade, X.1    Aspuru-Guzik, A.2
  • 38
    • 84870501432 scopus 로고    scopus 로고
    • gaussian 09, Revision B.01 (Gaussian, Inc., Wallingford, CT
    • M. J. Frisch, G. W. Trucks, H. B. Schlegel, gaussian 09, Revision B.01 (Gaussian, Inc., Wallingford, CT, 2010).
    • (2010)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 40
    • 84870520455 scopus 로고    scopus 로고
    • (eds.), NIST Chemistry WebBook, NIST Standard Reference Database Number 69
    • P. J. Linstrom and W. G. Mallard (eds.), NIST Chemistry WebBook, NIST Standard Reference Database Number 69, http://webbook.nist.gov.
    • Linstrom, P.J.1    Mallard, W.G.2
  • 42
    • 0035155829 scopus 로고    scopus 로고
    • IJQCB2 0020-7608 10.1002/1097-461X(2001)81:1 <34::AID-QUA73.0.CO;2-8
    • W. A. Shapley and D. P. Chong, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097-461X(2001)81:1<34::AID-QUA73.0.CO;2-8 81, 34 (2001).
    • (2001) Int. J. Quantum Chem. , vol.81 , pp. 34
    • Shapley, W.A.1    Chong, D.P.2
  • 43
    • 0036470325 scopus 로고    scopus 로고
    • Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials
    • DOI 10.1063/1.1430255
    • D. P. Chong, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1430255 116, 1760 (2002). (Pubitemid 34159892)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.5 , pp. 1760-1772
    • Chong, D.P.1    Gritsenko, O.V.2    Baerends, E.J.3
  • 45
    • 11144298784 scopus 로고    scopus 로고
    • Erratum: Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes(Journal of Chemical Physics (2003) 119 (12129))
    • DOI 10.1063/1.1795692, 1
    • V. N. Staroverov, G. E. Scuseria, J. Tao, and J.P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.1795692 121, 11507 (E) (2004). (Pubitemid 40020691)
    • (2004) Journal of Chemical Physics , vol.121 , Issue.22 , pp. 11507
    • Staroverov, V.N.1    Scuseria, G.E.2    Tao, J.3    Perdew, J.P.4
  • 46
    • 0032557335 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/S0009-2614(98)00316-9
    • A. Savin, C. J. Umrigar, and X. Gonze, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)00316-9 288, 391 (1998).
    • (1998) Chem. Phys. Lett. , vol.288 , pp. 391
    • Savin, A.1    Umrigar, C.J.2    Gonze, X.3
  • 49
    • 24144453611 scopus 로고    scopus 로고
    • Ab initio density functional theory: The best of both worlds?
    • DOI 10.1063/1.1904585, 062205
    • R. J. Bartlett, V. F. Lotrich, and I. V. Schweigert, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1904585 123, 062205 (2005). (Pubitemid 41231963)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.6 , pp. 1-21
    • Bartlett, R.J.1    Lotrich, V.F.2    Schweigert, I.V.3
  • 53
    • 34249052243 scopus 로고    scopus 로고
    • Development of exchange-correlation functionals with minimal many-electron self-interaction error
    • DOI 10.1063/1.2741248
    • A. J. Cohen, P. Mori-Sánchez, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2741248 126, 191109 (2007). (Pubitemid 46794108)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.19 , pp. 191109
    • Cohen, A.J.1    Mori-Sanchez, P.2    Yang, W.3
  • 55
    • 0000684211 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/S0009-2614(99)00181-5
    • M. Harris and P. Ballone, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00181-5 303, 420 (1999).
    • (1999) Chem. Phys. Lett. , vol.303 , pp. 420
    • Harris, M.1    Ballone, P.2
  • 57
    • 0035936363 scopus 로고    scopus 로고
    • A posteriori corrections to systematic failures of standard density functionals: The dissociation of two-center three-electron systems
    • DOI 10.1063/1.1418439
    • H. Chermette, I. Ciofini, F. Mariotti, and C. Daul, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1418439 115, 11068 (2001). (Pubitemid 34040461)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.24 , pp. 11068-11079
    • Chermette, H.1    Ciofini, I.2    Mariotti, F.3    Daul, G.4
  • 58
  • 59
    • 80052269259 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/j.cplett.2011.07.061
    • Y. Imamura, R. Kobayashi, and H. Nakai, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2011.07.061 513, 130 (2011).
    • (2011) Chem. Phys. Lett. , vol.513 , pp. 130
    • Imamura, Y.1    Kobayashi, R.2    Nakai, H.3
  • 60
    • 0034318383 scopus 로고    scopus 로고
    • Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
    • DOI 10.1063/1.1319649
    • M. E. Casida and D. R. Salahub, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1319649 113, 8918 (2000). (Pubitemid 32033357)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.20 , pp. 8918-8935
    • Casida, M.E.1    Salahub, D.R.2
  • 61
    • 0037042636 scopus 로고    scopus 로고
    • On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
    • DOI 10.1063/1.1476007
    • M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1476007 116, 9591 (2002). (Pubitemid 34690609)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.22 , pp. 9591-9601
    • Gruning, M.1    Gritsenko, O.V.2    Van Gisbergen, S.J.A.3    Jan Baerends, E.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.