Identities for density functionals linking functionals of different\n densities

2011/08/04 by Daniel P. Joubert, Joubert, Daniel P.
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #Magnetism in coordination complexes #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.1108.1094

openalex publication_date 2011/08/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

In electron density functional theory formal properties of density\nfunctionals play an important role in constructing and testing approximate\nfunctionals. In this paper it is shown that a set of density functionals\nsatisfy an equation that links functionals of densities of N and N-1 systems of\nthe same Hamiltonian. In particular the identity is satisfied by the sum of the\nHartree and exchange-correlation energies.\n

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