Regularized SCAN functional.

J Chem Phys

Department of Materials University of Oxford, Oxford OX1 3PH, United Kingdom.

Published: April 2019

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.

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http://dx.doi.org/10.1063/1.5094646DOI Listing

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