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• W2000229706 abstract "The Kohn–Sham density functional theory “exchange” potential vx(r)=δExKS[ρ]/δρ(r), where ExKS[ρ] is the “exchange” energy functional, is composed of a component representative of Pauli correlations and one that constitutes part of the correlation contribution to the kinetic energy. The Pauli term is the work done WxKS(r) in the field ℰxKS(r) obtained by Coulomb's law from the Fermi hole charge distribution constructed from the Kohn–Sham orbitals. The correlation–kinetic term is the work done W(1)(r) in the field Z(1)(r) derived from the kinetic-energy–density tensor involving the first-order correction to the Kohn–Sham single-particle density matrix. The sum of these fields is conservative, so that the total work done is path-independent. There is no explicit correlation–kinetic contribution to the “exchange” energy ExKS[ρ]. Its contribution is manifested via the Kohn–Sham orbitals generated via the potential vx(r). The functional ExKS[ρ] is thus expressed in virial form entirely in terms of the Pauli field ℰxKS(r). In this article, we determine and study the structure of the correlation–kinetic component field Z(1)(r) and work W(1)(r) for the nonuniform electron density system in atoms and at metal surfaces. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 893–906, 1997" @default.
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• W2000229706 date "1997-01-01" @default.
• W2000229706 modified "2023-09-26" @default.
• W2000229706 title "Structure of the correlation-kinetic component of the Kohn-Sham exchange potential in atoms and at metal surfaces" @default.
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• W2000229706 doi "https://doi.org/10.1002/(sici)1097-461x(1997)65:5<893::aid-qua53>3.0.co;2-x" @default.
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