Exchange functionals based on finite uniform electron gases

Pierre François Loos*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    16 Citations (Scopus)

    Abstract

    We show how one can construct a simple exchange functional by extending the well-know local-density approximation (LDA) to finite uniform electron gases. This new generalized local-density approximation functional uses only two quantities: the electron density ρ and the curvature of the Fermi hole α. This alternative “rung 2” functional can be easily coupled with generalized-gradient approximation (GGA) functionals to form a new family of “rung 3” meta-GGA (MGGA) functionals that we have named factorizable MGGAs. Comparisons are made with various LDA, GGA, and MGGA functionals for atoms and molecules.

    Original languageEnglish
    Article number114108
    JournalJournal of Chemical Physics
    Volume146
    Issue number11
    DOIs
    Publication statusPublished - 21 Mar 2017

    Fingerprint

    Dive into the research topics of 'Exchange functionals based on finite uniform electron gases'. Together they form a unique fingerprint.

    Cite this