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Volumn 106, Issue 18, 2011, Pages

Semiclassical neutral atom as a reference system in density functional theory

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTIC EXPANSION; ATOMIC SYSTEM; EXCHANGE-CORRELATIONS; FROZEN DENSITY; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; MOLECULAR SYSTEMS; NEUTRAL ATOMS; REFERENCE SYSTEMS; STATE OF THE ART;

EID: 79957603380     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.106.186406     Document Type: Article
Times cited : (141)

References (32)
  • 1
    • 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
  • 3
    • 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
  • 5
    • 59949095600 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.102.039902
    • J.P. Perdew Phys. Rev. Lett. 102, 039902(E) (2009); PRLTAO 0031-9007 10.1103/PhysRevLett.102.039902
    • (2009) Phys. Rev. Lett. , vol.102
    • Perdew, J.P.1
  • 6
    • 57449088398 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.101.239702
    • J.P. Perdew Phys. Rev. Lett. 101, 239702 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101.239702
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 239702
    • Perdew, J.P.1
  • 8
    • 0242593713 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401
    • J. Tao, Phys. Rev. Lett. 91, 146401 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401
    • (2003) Phys. Rev. Lett. , vol.91 , pp. 146401
    • Tao, J.1
  • 9
    • 68749089937 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.103.026403
    • J.P. Perdew, Phys. Rev. Lett. 103, 026403 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.026403
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 026403
    • Perdew, J.P.1
  • 10
    • 85029400214 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.80.890
    • Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). PRLTAO 0031-9007 10.1103/PhysRevLett.80.890
    • (1998) Phys. Rev. Lett. , vol.80 , pp. 890
    • Zhang, Y.1    Yang, W.2
  • 11
    • 4243553426 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.38.3098
    • A.D. Becke, Phys. Rev. A 38, 3098 (1988); PLRAAN 1050-2947 10.1103/PhysRevA.38.3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 12
    • 0345491105 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.37.785
    • C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B PRBMDO 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 14
    • 34047262363 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.44.8454
    • P. Cortona, Phys. Rev. B PRBMDO 0163-1829 44, 8454 (1991). 10.1103/PhysRevB.44.8454
    • (1991) Phys. Rev. B , vol.44 , pp. 8454
    • Cortona, P.1
  • 15
    • 33750447832 scopus 로고
    • JPCHAX 0022-3654 10.1021/j100132a040
    • T.A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993). JPCHAX 0022-3654 10.1021/j100132a040
    • (1993) J. Phys. Chem. , vol.97 , pp. 8050
    • Wesolowski, T.A.1    Warshel, A.2
  • 16
    • 33748354708 scopus 로고    scopus 로고
    • Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
    • DOI 10.1063/1.2336428
    • P. Huang and E.A. Carter, J. Chem. Phys. 125, 084102 (2006). JCPSA6 0021-9606 10.1063/1.2336428 (Pubitemid 44334923)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.8 , pp. 084102
    • Huang, P.1    Carter, E.A.2
  • 18
    • 0030569696 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/0009-2614(95)01281-8
    • T.A. Wesolowski and J. Weber, Chem. Phys. Lett. 248, 71 (1996). CHPLBC 0009-2614 10.1016/0009-2614(95)01281-8
    • (1996) Chem. Phys. Lett. , vol.248 , pp. 71
    • Wesolowski, T.A.1    Weber, J.2
  • 19
    • 34247400718 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.75.155109
    • J.P. Perdew and L.A. Constantin, Phys. Rev. B PRBMDO 1098-0121 75, 155109 (2007). 10.1103/PhysRevB.75.155109
    • (2007) Phys. Rev. B , vol.75 , pp. 155109
    • Perdew, J.P.1    Constantin, L.A.2
  • 20
    • 34047255601 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.50.5328
    • A. Lembarki and H. Chermette, Phys. Rev. A 50, 5328 (1994). PLRAAN 1050-2947 10.1103/PhysRevA.50.5328
    • (1994) Phys. Rev. A , vol.50 , pp. 5328
    • Lembarki, A.1    Chermette, H.2
  • 21
    • 0000211722 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.44.768
    • H. Lee, C. Lee, and R.G. Parr, Phys. Rev. A 44, 768 (1991); PLRAAN 1050-2947 10.1103/PhysRevA.44.768
    • (1991) Phys. Rev. A , vol.44 , pp. 768
    • Lee, H.1    Lee, C.2    Parr, R.G.3
  • 22
    • 84987071680 scopus 로고
    • IJQCB2 0020-7608 10.1002/qua.560390405
    • N. March and R. Santamaria, Int. J. Quantum Chem. IJQCB2 0020-7608 39, 585 (1991). 10.1002/qua.560390405
    • (1991) Int. J. Quantum Chem. , vol.39 , pp. 585
    • March, N.1    Santamaria, R.2
  • 23
    • 0037105502 scopus 로고    scopus 로고
    • Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation
    • DOI 10.1002/qua.10306
    • F. Tran and T.A. Wesolowski, Int. J. Quantum Chem. IJQCB2 0020-7608 89, 441 (2002). 10.1002/qua.10306 (Pubitemid 35011745)
    • (2002) International Journal of Quantum Chemistry , vol.89 , Issue.5 , pp. 441-446
    • Tran, F.1    Wesoowski, T.A.2
  • 24
    • 0001763489 scopus 로고
    • PHMAA4 0031-8086
    • J.M.C. Scott, Philos. Mag. PHMAA4 0031-8086 43, 859 (1952).
    • (1952) Philos. Mag. , vol.43 , pp. 859
    • Scott, J.M.C.1
  • 25
    • 0040253595 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.29.2339
    • B.-G. Englert and J. Schwinger, Phys. Rev. A 29, 2339 (1984); PLRAAN 1050-2947 10.1103/PhysRevA.29.2339
    • (1984) Phys. Rev. A , vol.29 , pp. 2339
    • Englert, B.-G.1    Schwinger, J.2
  • 26
    • 0004402268 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.32.26
    • B.-G. Englert J. Schwinger Phys. Rev. A 32, 26 (1985). PLRAAN 1050-2947 10.1103/PhysRevA.32.26
    • (1985) Phys. Rev. A , vol.32 , pp. 26
    • Englert, B.-G.1    Schwinger, J.2
  • 27
    • 70350648863 scopus 로고    scopus 로고
    • CJCHAG 0008-4042 10.1139/V09-095
    • P. Elliott and K. Burke, Can. J. Chem. 87, 1485 (2009). CJCHAG 0008-4042 10.1139/V09-095
    • (2009) Can. J. Chem. , vol.87 , pp. 1485
    • Elliott, P.1    Burke, K.2
  • 28
    • 58749113260 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3059783
    • D. Lee, J. Chem. Phys. 130, 034107 (2009). JCPSA6 0021-9606 10.1063/1.3059783
    • (2009) J. Chem. Phys. , vol.130 , pp. 034107
    • Lee, D.1
  • 29
    • 0001111766 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.31.6779
    • P.R. Antoniewicz and L. Kleinman, Phys. Rev. B PRBMDO 0163-1829 31, 6779 (1985). 10.1103/PhysRevB.31.6779
    • (1985) Phys. Rev. B , vol.31 , pp. 6779
    • Antoniewicz, P.R.1    Kleinman, L.2
  • 30
    • 79960647512 scopus 로고    scopus 로고
    • See supplemental material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.106.186406 for computational details, definition of test sets, and full results for Tables
  • 31
    • 0039892284 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.450025
    • A.D. Becke, J. Chem. Phys. 84, 4524 (1986). JCPSA6 0021-9606 10.1063/1.450025
    • (1986) J. Chem. Phys. , vol.84 , pp. 4524
    • Becke, A.D.1
  • 32
    • 0035331016 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.63.052508
    • S.S. Iyengar, Phys. Rev. A 63, 052508 (2001). PLRAAN 1050-2947 10.1103/PhysRevA.63.052508
    • (2001) Phys. Rev. A , vol.63 , pp. 052508
    • Iyengar, S.S.1


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