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...
| Main Authors: | , |
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| פורמט: | Journal article |
| שפה: | English |
| יצא לאור: |
AIP Publishing
2019
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