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Volumn 62, Issue 6, 2000, Pages 062507-062501

Exchange-correlation hole of the Si atom: A quantum Monte Carlo study

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; CORRELATION METHODS; GROUND STATE; MONTE CARLO METHODS; PROBABILITY DENSITY FUNCTION; SILICON;

EID: 4243760157     PISSN: 10502947     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevA.62.062507     Document Type: Article
Times cited : (10)

References (44)
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    • Mitáš, L.1    Shirley, E.L.2    Ceperley, D.M.3
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    • edited by D. P. Landau, K. K. Mon, and H. B. Schuttler Springer Verlag, Berlin
    • L. Mitáš, E. L. Shirley, and D. M. Ceperley, J. Chem. Phys. 95, 3467 (1991); L. Mitáš in Computer Simulation Studies in Condensed Matter Physics V, edited by D. P. Landau, K. K. Mon, and H. B. Schuttler (Springer Verlag, Berlin, 1993).
    • (1993) Computer Simulation Studies in Condensed Matter Physics , vol.5
    • Mitáš, L.1
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    • (1998) Phys. Rev. B , vol.57 , pp. 8972
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  • 30
    • 0343864862 scopus 로고    scopus 로고
    • note
    • The exchange hole of DFT is nearly identical with the Fermi hole commonly studied in quantum chemistry. However, the noninteracting ground state in DFT and the corresponding single-particle orbitals are determined by the Kohn-Sham equation and in principle obtain the density of the exact ground state, while the Fermi hole is usually defined in terms of the Hartree-Fock ground state. Similarly, the correlation hole defined with respect to the full coupling constant exchange-correlation hole is the analog of the Coulomb hole of Ref. [5].
  • 36
    • 0342993481 scopus 로고    scopus 로고
    • note
    • Note that this argument refers to a perspective complementary to that held elsewhere in this paper and in the literature. One measures the correlation hole at a fixed position in the atom in response to a reference electron somewhere else, and varies the position of the reference electron. The corresponding hole measured at the fixed position should be largest when the reference electron is moved on top of it.
  • 41
    • 0343864843 scopus 로고    scopus 로고
    • note
    • In principle one should be able to measure the importance of this configuration by a calculation of the overlap between it and the Slater-Jastrow ground state; the significantly different nodal structure of the two states makes a VMC calculation of this quantity unreliable in practice.
  • 44
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    • 2 will in general not be preserved [C. J. Huang, C. Filippi, and C. J. Umrigar, J. Chem. Phys. 108, 8838 (1998)]. Imposing a spin-independent cusp condition was observed to change the up-spin component of the density noticeably, but preserved fairly closely the degree and anisotropy of spatial separation between spin-components induced by correlations.
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    • Huang, C.J.1    Filippi, C.2    Umrigar, C.J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.