Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids.

ABSTRACT: Nowadays pseudopotential (PP) density functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed PP tables that were built from all-electron atomic calculations using few popular semilocal exchange-correlation functionals, while PPs based on more modern functionals, such as meta-generalized gradient approximation and hybrid functionals, or for many-body methods, such as GW, are often not available. Because of this, employing PPs created with inconsistent exchange-correlation functionals has become a common practice. Our aim is to quantify systematically the error in the determination of the electronic band gap when cross-functional PP calculations are performed. To this end, we compare band gaps obtained with norm-co

SUBMITTER: Borlido P 

PROVIDER: S-EPMC7288669 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature