Regularized SCAN functional

We propose modifications to the functional form of the Strongly Constrained and Appropriately Normed (SCAN) density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including projector augmented-wave potentials). The regu...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 150; no. 16; p. 161101
Main Authors Bartók, Albert P, Yates, Jonathan R
Format Journal Article
LanguageEnglish
Published United States 28.04.2019
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Summary:We propose modifications to the functional form of the Strongly Constrained and Appropriately Normed (SCAN) density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including projector augmented-wave potentials). The regularized SCAN is designed to match the original form very closely, and we show that its performance remains comparable.
ISSN:1089-7690
DOI:10.1063/1.5094646