메뉴 건너뛰기




Volumn 106, Issue 20, 1997, Pages 8516-8526

Density functional theory with approximate kinetic energy functionals applied to hydrogen bonds

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000888132     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473907     Document Type: Article
Times cited : (157)

References (38)
  • 13
    • 0002851019 scopus 로고
    • edited by P. E. Ziesche and H. Eschrig, Academie Verlag, Berlin
    • PW91 kinetic energy functional is obtained from the PW91 exchange functional [Perdew and Wang, in Electronic Structure of Solids '91, edited by P. E. Ziesche and H. Eschrig, (Academie Verlag, Berlin, 1991), p. 11.] using the route proposed by Lee, Lee, and Parr [Lee et al., Phys. Rev. A 44, 768 (1991)].
    • (1991) Electronic Structure of Solids '91 , pp. 11
    • Perdew1    Wang2
  • 14
    • 0000211722 scopus 로고
    • PW91 kinetic energy functional is obtained from the PW91 exchange functional [Perdew and Wang, in Electronic Structure of Solids '91, edited by P. E. Ziesche and H. Eschrig, (Academie Verlag, Berlin, 1991), p. 11.] using the route proposed by Lee, Lee, and Parr [Lee et al., Phys. Rev. A 44, 768 (1991)].
    • (1991) Phys. Rev. A , vol.44 , pp. 768
    • Lee1
  • 15
    • 85033163921 scopus 로고
    • Ph.D. Thesis, Université de Montréal
    • A. St-Amant, Ph.D. Thesis, Université de Montréal (1992).
    • (1992)
    • St-Amant, A.1
  • 17
    • 18144378706 scopus 로고
    • PW86 kinetic energy functional is obtained from the PW86 exchange functional [Perdew and Wang, Phys. Rev. B 33, 8800 (1986)] using the route proposed by Lee, Lee, and Parr [Lee et al., Phys. Rev. A 44, 768 (1991)].
    • (1986) Phys. Rev. B , vol.33 , pp. 8800
    • Perdew1    Wang2
  • 18
    • 0000211722 scopus 로고
    • PW86 kinetic energy functional is obtained from the PW86 exchange functional [Perdew and Wang, Phys. Rev. B 33, 8800 (1986)] using the route proposed by Lee, Lee, and Parr [Lee et al., Phys. Rev. A 44, 768 (1991)].
    • (1991) Phys. Rev. A , vol.44 , pp. 768
    • Lee1
  • 23
    • 0001470765 scopus 로고
    • The (6311/311/1) coefficients correspond to the 6-31+G* basis set. The coefficients of the auxiliary basis sets (5,2;5,2) constructed as in [N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992)] taken from the standard input file of the program deMon.
    • (1992) Can. J. Chem. , vol.70 , pp. 560
    • Godbout, N.1    Salahub, D.R.2    Andzelm, J.3    Wimmer, E.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.