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Regularized SCAN functional
Albert P Bartók1, Jonathan R Yates2
1Rutherford Appleton Laboratory, Scientific Computing Department Science and Technology Facilities Council, Didcot OX11 0QX, United Kingdom.
Abstract:
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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