Levy M, Ernzerhof M, Görling A (1996)
Publication Type: Journal article, Original article
Publication year: 1996
Original Authors: Levy M., Ernzerhof M., Görling A.
Publisher: American Physical Society
Book Volume: 53
Pages Range: 3963-3965
Journal Issue: 6
URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-4243437093&origin=inward
Consider H̄ = T̄ + λV̄ + Σv(r̄), where, in atomic units, T̄ = Σ1/2∇ and V̄ = ΣΣ|r̄-r̄ | and the local-multiplicative potential v is constructed to keep n, the Hartree-Fock density of H̄, independent of the coupling constant λ. Moreover, n is simultaneously the exact physical ground-state density of interest and v is its Kohn-Sham potential. For the purpose of extracting the exact Kohn-Sham exchange potential v([n];r̄), it is shown that v([n];r̄) = -∂v([n];r̄)/∂λ| - ∫[n(r̄′)/|r̄ - r̄′|]dr′. The correlation portential for n(r̄) is then obtained by subtracting the above v from the exact exchange-correlation potential for n(r̄). Furthermore, it is shown that the potential w(r̄), which keeps the exact ground-state density of T̄ + λV̄ + Σw(r̄) independent of the value of λ, determines the functional derivative of T[n] with respect to the density, i.e., the kinetic contribution to the correlation potential v, δT[ρ]/δρ(r̄)| = v([n];r̄) + ∫n(r̄′)dr′/|r̄ - r̄′| - ∂w([n];r̄)/∂λ|.
APA:
Levy, M., Ernzerhof, M., & Görling, A. (1996). Exact local exchange potential from Fock equations at vanishing coupling constant, and δTc/δn from wave-function calculations at full coupling constant. Physical Review A, 53(6), 3963-3965.
MLA:
Levy, Mel, Matthias Ernzerhof, and Andreas Görling. "Exact local exchange potential from Fock equations at vanishing coupling constant, and δTc/δn from wave-function calculations at full coupling constant." Physical Review A 53.6 (1996): 3963-3965.
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