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Volumn 66, Issue 12, 2005, Pages 2192-2196

A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory

Author keywords

A. Metals; A. Semi conductors; C. Ab initio calculations

Indexed keywords

CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRIC EXCITATION; METALS; PROBABILITY DENSITY FUNCTION; SEMICONDUCTOR MATERIALS;

EID: 29144471222     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2005.09.014     Document Type: Conference Paper
Times cited : (12)

References (34)
  • 21
    • 1542284050 scopus 로고    scopus 로고
    • P. Gori-Giorgi, and J.P. Perdew Phys. Rev. B 69 2004 041103; Spin-resolved code for obtaining correlation energy was provided by P. Gori-Giorgi
    • (2004) Phys. Rev. B , vol.69 , pp. 041103
    • Gori-Giorgi, P.1    Perdew, J.P.2
  • 22
    • 0000955906 scopus 로고
    • The second term in Eq. (21) should more properly contain an expression in terms of the Dyson orbitals (see, e.g. Ref. [2]). However, the Kohn-Sham orbitals are generally expected to provide a reasonable approximation to the Dyson orbitals (see, e.g. P. Duffy, D.P. Chong, M.E. Casida, and D.R. Salahub, Phys. Rev. A 50, 4707 (1994)).
    • (1994) Phys. Rev. A , vol.50 , pp. 4707
    • Duffy, P.1    Chong, D.P.2    Casida, M.E.3    Salahub, D.R.4
  • 23
    • 29144441799 scopus 로고    scopus 로고
    • note
    • n.
  • 32
    • 29144516009 scopus 로고    scopus 로고
    • note
    • n values for Cu which are about 30% larger for the topmost occupied-like states.
  • 33
    • 29144432468 scopus 로고    scopus 로고
    • note
    • A different SIC calculation in Cu (Ref. [23]) also suggests that SIC should yield eigenvalues close to experimental excitation energies in Cu and other transition metals when appropriate modifications for metals are implemented.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.