메뉴 건너뛰기




Volumn 111, Issue 7, 2013, Pages

Understanding and reducing errors in density functional calculations

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY ERROR; FUNCTIONAL ERRORS; ORBITAL GAP;

EID: 84882581023     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.111.073003     Document Type: Article
Times cited : (372)

References (55)
  • 1
  • 3
    • 0000691870 scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.63.151
    • L. Spruch, Rev. Mod. Phys. 63, 151 (1991). RMPHAT 0034-6861 10.1103/RevModPhys.63.151
    • (1991) Rev. Mod. Phys. , vol.63 , pp. 151
    • Spruch, L.1
  • 4
    • 0042113153 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 5
    • 84860123425 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.4704546
    • K. Burke, J. Chem. Phys. 136, 150901 (2012). JCPSA6 0021-9606 10.1063/1.4704546
    • (2012) J. Chem. Phys. , vol.136 , pp. 150901
    • Burke, K.1
  • 7
    • 10644250257 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). PHRVAO 0031-899X 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 9
    • 77949297273 scopus 로고    scopus 로고
    • in Progress in Theoretical Chemistry and Physics Vol. edited by P. Piecuch, J. Maruani, G. Delgado-Barrio, and S. Wilson (Springer, Dordrecht, Netherlands
    • A. Savin and T. Wesolowski, in Advances in the Theory of Atomic and Molecular Systems, Progress in Theoretical Chemistry and Physics Vol. 19, edited by, P. Piecuch, J. Maruani, G. Delgado-Barrio, and, S. Wilson, (Springer, Dordrecht, Netherlands, 2009), pp. 311-326.
    • (2009) Advances in the Theory of Atomic and Molecular Systems , vol.19 , pp. 311-326
    • Savin, A.1    Wesolowski, T.2
  • 10
    • 37149029660 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.76.245111
    • X. Zhang and G. Lu, Phys. Rev. B 76, 245111 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.76.245111
    • (2007) Phys. Rev. B , vol.76 , pp. 245111
    • Zhang, X.1    Lu, G.2
  • 12
    • 5244221319 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.463977
    • G. E. Scuseria, J. Chem. Phys. 97, 7528 (1992). JCPSA6 0021-9606 10.1063/1.463977
    • (1992) J. Chem. Phys. , vol.97 , pp. 7528
    • Scuseria, G.E.1
  • 13
    • 36449004412 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.467064
    • N. Oliphant and R. J. Bartlett, J. Chem. Phys. 100, 6550 (1994). JCPSA6 0021-9606 10.1063/1.467064
    • (1994) J. Chem. Phys. , vol.100 , pp. 6550
    • Oliphant, N.1    Bartlett, R.J.2
  • 14
    • 26144450583 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 15
    • 0001285201 scopus 로고
    • PLRBAQ 0556-2805 10.1103/PhysRevB.15.2858
    • H. Shore, J. Rose, and E. Zaremba, Phys. Rev. B 15, 2858 (1977). PLRBAQ 0556-2805 10.1103/PhysRevB.15.2858
    • (1977) Phys. Rev. B , vol.15 , pp. 2858
    • Shore, H.1    Rose, J.2    Zaremba, E.3
  • 17
    • 0001193258 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.31.681
    • E. Lieb and B. Simon, Phys. Rev. Lett. 31, 681 (1973). PRLTAO 0031-9007 10.1103/PhysRevLett.31.681
    • (1973) Phys. Rev. Lett. , vol.31 , pp. 681
    • Lieb, E.1    Simon, B.2
  • 18
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 19
    • 0000189651 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. 98, 5648 (1993). JCPSA6 0021-9606 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 21
    • 0000724274 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.31.3231
    • C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985). PRBMDO 0163-1829 10.1103/PhysRevB.31.3231
    • (1985) Phys. Rev. B , vol.31 , pp. 3231
    • Almbladh, C.-O.1    Von Barth, U.2
  • 24
    • 33344469727 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.71.205210
    • M. d'Avezac, M. Calandra, and F. Mauri, Phys. Rev. B 71, 205210 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.71.205210
    • (2005) Phys. Rev. B , vol.71 , pp. 205210
    • D'Avezac, M.1    Calandra, M.2    Mauri, F.3
  • 26
    • 79957450163 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3590364
    • M.-C. Kim, E. Sim, and K. Burke, J. Chem. Phys. 134, 171103 (2011). JCPSA6 0021-9606 10.1063/1.3590364
    • (2011) J. Chem. Phys. , vol.134 , pp. 171103
    • Kim, M.-C.1    Sim, E.2    Burke, K.3
  • 28
    • 0000284436 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.478401
    • M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999). JCPSA6 0021-9606 10.1063/1.478401
    • (1999) J. Chem. Phys. , vol.110 , pp. 5029
    • Ernzerhof, M.1    Scuseria, G.E.2
  • 29
    • 46149099851 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2940738
    • B. G. Janesko and G. E. Scuseria, J. Chem. Phys. 128, 244112 (2008). JCPSA6 0021-9606 10.1063/1.2940738
    • (2008) J. Chem. Phys. , vol.128 , pp. 244112
    • Janesko, B.G.1    Scuseria, G.E.2
  • 30
    • 84856109014 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/j.cplett.2011.12.017
    • P. Verma, A. Perera, and R. J. Bartlett, Chem. Phys. Lett. 524, 10 (2012). CHPLBC 0009-2614 10.1016/j.cplett.2011.12.017
    • (2012) Chem. Phys. Lett. , vol.524 , pp. 10
    • Verma, P.1    Perera, A.2    Bartlett, R.J.3
  • 36
    • 0034249758 scopus 로고    scopus 로고
    • JPCBFK 1520-6106 10.1021/jp000941y
    • P. Jungwirth and D. J. Tobias, J. Phys. Chem. B 104, 7702 (2000). JPCBFK 1520-6106 10.1021/jp000941y
    • (2000) J. Phys. Chem. B , vol.104 , pp. 7702
    • Jungwirth, P.1    Tobias, D.J.2
  • 40
    • 0037042114 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1468640
    • S. Patchkovskii and T. Ziegler, J. Chem. Phys. 116, 7806 (2002). JCPSA6 0021-9606 10.1063/1.1468640
    • (2002) J. Chem. Phys. , vol.116 , pp. 7806
    • Patchkovskii, S.1    Ziegler, T.2
  • 41
    • 79951849162 scopus 로고    scopus 로고
    • JPCAFH 1089-5639 10.1021/jp110238v
    • D. M. Chipman, J. Phys. Chem. A 115, 1161 (2011). JPCAFH 1089-5639 10.1021/jp110238v
    • (2011) J. Phys. Chem. A , vol.115 , pp. 1161
    • Chipman, D.M.1
  • 43
    • 84882571396 scopus 로고    scopus 로고
    • 2 O complex PES.
  • 44
    • 49449097052 scopus 로고    scopus 로고
    • SCIEAS 0036-8075 10.1126/science.1158722
    • A. J. Cohen, P. Mori-Sánchez, and W. Yang, Science 321, 792 (2008). SCIEAS 0036-8075 10.1126/science.1158722
    • (2008) Science , vol.321 , pp. 792
    • Cohen, A.J.1    Mori-Sánchez, P.2    Yang, W.3
  • 45
    • 84882571396 scopus 로고    scopus 로고
    • http://link.aps.org/supplemental/10.1103/PhysRevLett.111.073003 for details of H 2 + dissociation.
  • 46
    • 0016650111 scopus 로고
    • SSCOA4 0038-1098 10.1016/0038-1098(75)90618-3
    • D. Langreth and J. Perdew, Solid State Commun. 17, 1425 (1975). SSCOA4 0038-1098 10.1016/0038-1098(75)90618-3
    • (1975) Solid State Commun. , vol.17 , pp. 1425
    • Langreth, D.1    Perdew, J.2
  • 47
    • 0242610880 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.68.032507
    • Y. M. Niquet, M. Fuchs, and X. Gonze, Phys. Rev. A 68, 032507 (2003). PLRAAN 1050-2947 10.1103/PhysRevA.68.032507
    • (2003) Phys. Rev. A , vol.68 , pp. 032507
    • Niquet, Y.M.1    Fuchs, M.2    Gonze, X.3
  • 48
    • 21244505043 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1884112
    • F. Furche and T. V. Voorhis, J. Chem. Phys. 122, 164106 (2005). JCPSA6 0021-9606 10.1063/1.1884112
    • (2005) J. Chem. Phys. , vol.122 , pp. 164106
    • Furche, F.1    Voorhis, T.V.2
  • 50
    • 38049123534 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.80.3
    • S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). RMPHAT 0034-6861 10.1103/RevModPhys.80.3
    • (2008) Rev. Mod. Phys. , vol.80 , pp. 3
    • Kümmel, S.1    Kronik, L.2
  • 52
    • 84882571396 scopus 로고    scopus 로고
    • http://link.aps.org/supplemental/10.1103/PhysRevLett.111.073003 for calculation details.
  • 53
    • 6144260420 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.50.3827
    • C. J. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994). PLRAAN 1050-2947 10.1103/PhysRevA.50.3827
    • (1994) Phys. Rev. A , vol.50 , pp. 3827
    • Umrigar, C.J.1    Gonze, X.2
  • 54
    • 0031185958 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.56.290
    • C.-J. Huang and C. J. Umrigar, Phys. Rev. A 56, 290 (1997). PLRAAN 1050-2947 10.1103/PhysRevA.56.290
    • (1997) Phys. Rev. A , vol.56 , pp. 290
    • Huang, C.-J.1    Umrigar, C.J.2
  • 55
    • 84882571396 scopus 로고    scopus 로고
    • http://link.aps.org/supplemental/10.1103/PhysRevLett.111.073003 for details of Fig..


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.