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Volumn 135, Issue 24, 2011, Pages

Rigorous formulation of two-parameter double-hybrid density-functionals

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION ENERGY; CORRELATION FUNCTIONALS; DENSITY SCALING; EXACT EXCHANGE; EXPLICIT TREATMENTS; HARTREE-FOCK EXCHANGES; HYBRID APPROACH; MULTIDETERMINANTAL; OPTIMIZED EFFECTIVE POTENTIAL; ORBITALS; POTENTIAL CURVES; SECOND ORDERS; SECOND-ORDER CORRECTION; SEMI-EMPIRICAL; WEAKLY BOUND DIMERS;

EID: 84855290002     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3671384     Document Type: Article
Times cited : (44)

References (26)
  • 2
    • 31144454180 scopus 로고    scopus 로고
    • Semiempirical hybrid density functional with perturbative second-order correlation
    • DOI 10.1063/1.2148954, 034108
    • S. Grimme, J. Chem. Phys. 124, 034108 (2006). 10.1063/1.2148954 (Pubitemid 43133751)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.3 , pp. 1-16
    • Grimme, S.1
  • 4
    • 10644250257 scopus 로고
    • 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 5
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. A , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 6
    • 26444468081 scopus 로고    scopus 로고
    • A short-range correlation energy density functional with multi-determinantal reference
    • DOI 10.1007/s00214-005-0688-2
    • J. Toulouse, P. Gori-Giorgi, and A. Savin, Theor. Chem. Acc. 114, 305 (2005). 10.1007/s00214-005-0688-2 (Pubitemid 41429435)
    • (2005) Theoretical Chemistry Accounts , vol.114 , Issue.4-5 , pp. 305-308
    • Toulouse, J.1    Gori-Giorgi, P.2    Savin, A.3
  • 9
    • 0000729632 scopus 로고
    • 10.1103/PhysRevB.48.11638
    • M. Levy and J. P. Perdew, Phys. Rev. B 48, 11638 (1993). 10.1103/PhysRevB.48.11638
    • (1993) Phys. Rev. B , vol.48 , pp. 11638
    • Levy, M.1    Perdew, J.P.2
  • 10
    • 0037201576 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.89.143002
    • W. Yang and Q. Wu, Phys. Rev. Lett. 89, 143002 (2002). 10.1103/PhysRevLett.89.143002
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 143002
    • Yang, W.1    Wu, Q.2
  • 11
    • 49749146750 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.78.022504
    • E. Fromager and H. J. Aa. Jensen, Phys. Rev. A 78, 022504 (2008). 10.1103/PhysRevA.78.022504
    • (2008) Phys. Rev. A , vol.78 , pp. 022504
    • Fromager, E.1    Jensen, H.J.Aa.2
  • 12
    • 24144447382 scopus 로고    scopus 로고
    • Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: Success and failure
    • DOI 10.1063/1.1904584, 062204
    • P. Mori-Sanchez, Q. Wu, and W. Yang, J. Chem. Phys. 123, 062204 (2005). 10.1063/1.1904584 (Pubitemid 41231962)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.6 , pp. 1-14
    • Mori-Sanchez, P.1    Wu, Q.2    Yang, W.3
  • 14
    • 84855291653 scopus 로고    scopus 로고
    • private communication
    • A. M. Teale, private communication (2011).
    • (2011)
    • Teale, A.M.1
  • 15
    • 84855291654 scopus 로고    scopus 로고
    • DALTON2011, an ab initio electronic structure program. See
    • DALTON2011, an ab initio electronic structure program. See http://dirac.chem.sdu.dk/daltonprogram.org/ (2011).
    • (2011)
  • 19
    • 33746614482 scopus 로고
    • 10.1063/1.456153
    • T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, T.H.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.