Exchange and correlation as a functional of the local density of states

José M. Soler
Phys. Rev. B 69, 195101 – Published 4 May 2004
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Abstract

A functional Exc[ρ(r,ε)] is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first-principles, based on the decomposition of the exchange-correlation hole in scattering states of different relative energies. In its practical Kohn-Sham-like form, the single-electron orbitals become the independent variables, and an explicit formula for the functional derivative is obtained.

  • Received 7 October 2003

DOI:https://doi.org/10.1103/PhysRevB.69.195101

©2004 American Physical Society

Authors & Affiliations

José M. Soler

  • Departamento de Física de la Materia Condensada, C-III, Universidad Autónoma de Madrid, E-28049 Madrid, Spain

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Issue

Vol. 69, Iss. 19 — 15 May 2004

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