Energy Densities in the Strong-Interaction Limit of Density Functional Theory

A. Mirtschink, M. Seidl, P. Gori Giorgi

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small atoms and small model quantum dots (Hooke's atoms) are compared with available approximations defined in the same gauge. The idea of a local interpolation along the adiabatic connection is discussed, comparing the energy densities of the Kohn-Sham, the physical, and the strong-interacting systems. We also use our results to analyze the local version of the Lieb-Oxford bound, widely used in the construction of approximate exchange-correlation functionals. © 2012 American Chemical Society.
Original languageEnglish
Pages (from-to)3097-3107
JournalJournal of Chemical Theory and Computation
Volume8
DOIs
Publication statusPublished - 2012

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