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Review of approximations for the exchange-correlation energy in density-functional theory

Authors :
Toulouse, Julien
Publication Year :
2021

Abstract

In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals, and we discuss the main families of approximations for the exchange-correlation energy: semilocal approximations, single-determinant hybrid approximations, multideterminant hybrid approximations, dispersion-corrected approximations, as well as orbital-dependent exchange-correlation density functionals. The chapter aims at providing both a consistent bird's-eye view of the field and a detailed description of some of the most used approximations. It is intended to be readable by chemists/physicists and applied mathematicians.<br />Comment: Chapter in the book "Density Functional Theory" edited by Eric Canc\`es and Gero Friesecke

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.2103.02645
Document Type :
Working Paper