research

Dimensional crossover of the exchange-correlation energy at the semilocal level

Abstract

Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier model, that the semilocal level can correctly recover the exchange-correlation energy of the two-dimensional uniform electron gas. We derive new exact constraints at the semilocal level for the dimensional crossover of the exchange-correlation energy and we propose a method to incorporate them in any exchange-correlation density functional approximation.Comment: 6 pages, 5 figure

    Similar works

    Full text

    thumbnail-image

    Available Versions

    Last time updated on 03/01/2020
    Last time updated on 27/12/2021