Regularized SCAN functional

2019/03/31 by Albert P. Bartók, Jonathan R. Yates · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci

paper · pdf · doi:10.1063/1.5094646

arxiv created 2019/10/31 · arxiv updated 2019/11/01

Abstract

We propose modifications to the functional form of the SCAN density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including PAW potentials). The regularized SCAN is designed to match the original form very closely, and we show that its performance remains comparable.

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