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Regularized SCAN functional
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DOI：10.1063/1.5094646.png)
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摘要
En 中文
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. Published under license by AIP Publishing.
Keyword:
EXCHANGE
APPROXIMATION
SOLIDS
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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