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Volumn 133, Issue 24, 2010, Pages

Nonlocal van der Waals density functional: The simpler the better

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGIES; DENSITY FUNCTIONALS; DISPERSION INTERACTION; ELECTRON DENSITIES; ENERGY MINIMA; EXCHANGE FUNCTIONAL; INTERACTION ENERGIES; NONLOCAL; NONLOCAL CORRELATIONS; VAN DER WAALS; VAN DER WAALS COMPLEX;

EID: 78650908745     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3521275     Document Type: Article
Times cited : (1041)

References (49)
  • 1
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 11
  • 13
  • 14
    • 77953950028 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.81.062708
    • O. A. Vydrov and T. Van Voorhis, Phys. Rev. A 81, 062708 (2010). 10.1103/PhysRevA.81.062708
    • (2010) Phys. Rev. A , vol.81 , pp. 062708
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 15
    • 30544454473 scopus 로고
    • 10.1088/0022-3700/9/18/009
    • A. Koide, J. Phys. B 9, 3173 (1976). 10.1088/0022-3700/9/18/009
    • (1976) J. Phys. B , vol.9 , pp. 3173
    • Koide, A.1
  • 16
    • 33845219115 scopus 로고    scopus 로고
    • Relevance of the slowly varying electron gas to atoms, molecules, and solids
    • DOI 10.1103/PhysRevLett.97.223002
    • J. P. Perdew, L. A. Constantin, E. Sagvolden, and K. Burke, Phys. Rev. Lett. 97, 223002 (2006). 10.1103/PhysRevLett.97.223002 (Pubitemid 44853871)
    • (2006) Physical Review Letters , vol.97 , Issue.22 , pp. 223002
    • Perdew, J.P.1    Constantin, L.A.2    Sagvolden, E.3    Burke, K.4
  • 19
    • 0043049887 scopus 로고
    • 10.1063/1.454033
    • A. D. Becke, J. Chem. Phys. 88, 2547 (1988). 10.1063/1.454033
    • (1988) J. Chem. Phys. , vol.88 , pp. 2547
    • Becke, A.D.1
  • 20
    • 18144378706 scopus 로고
    • 10.1103/PhysRevB.33.8800
    • J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986). 10.1103/PhysRevB.33.8800
    • (1986) Phys. Rev. B , vol.33 , pp. 8800
    • Perdew, J.P.1    Wang, Y.2
  • 21
    • 0001450702 scopus 로고
    • 10.1103/PhysRevA.47.4681
    • D. J. Lacks and R. G. Gordon, Phys. Rev. A 47, 4681 (1993). 10.1103/PhysRevA.47.4681
    • (1993) Phys. Rev. A , vol.47 , pp. 4681
    • Lacks, D.J.1    Gordon, R.G.2
  • 26
    • 78650909359 scopus 로고    scopus 로고
    • note
    • The value of C 0.0089 was obtained in Ref. by fitting to a C 6 test set using electron densities produced by the long-range corrected (LC) hybrid functional LC-PBE. As compared to LC hybrids, the description of density tails by semilocal XC functionals is systematically less accurate, which is reflected in g. The readjusted value of C 0.0093 is tailored for use with semilocal XC functionals, such as rPW86-PBE.
  • 30
    • 33645898818 scopus 로고
    • 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 35
    • 0036571976 scopus 로고    scopus 로고
    • Polarization consistent basis sets: II. Estimating the Kohn-Sham basis set limit
    • DOI 10.1063/1.1465405
    • F. Jensen, J. Chem. Phys. 116, 7372 (2002); 10.1063/1.1465405 (Pubitemid 34599052)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.17 , pp. 7372-7379
    • Jensen, F.1
  • 43
    • 33845753887 scopus 로고    scopus 로고
    • Assessment of a long-range corrected hybrid functional
    • DOI 10.1063/1.2409292
    • O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006). 10.1063/1.2409292 (Pubitemid 46013638)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.23 , pp. 234109
    • Vydrov, O.A.1    Scuseria, G.E.2
  • 44
    • 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. 126, 154109 (2007). 10.1063/1.2723119 (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
  • 45
    • 34547365955 scopus 로고    scopus 로고
    • Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions
    • DOI 10.1063/1.2747243
    • T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys. 126, 234114 (2007). 10.1063/1.2747243 (Pubitemid 47141473)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.23 , pp. 234114
    • Sato, T.1    Tsuneda, T.2    Hirao, K.3
  • 49
    • 77955383468 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.81.161104
    • V. R. Cooper, Phys. Rev. B 81, 161104 (2010). 10.1103/PhysRevB.81.161104
    • (2010) Phys. Rev. B , vol.81 , pp. 161104
    • Cooper, V.R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.