Regularized SCAN functional
Regularized SCAN functional
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DOI：
10.1063/1.5094646
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发表时间：
2019-04-28
影响因子：
4.4
通讯作者：
Yates, Jonathan R.
中科院分区：
文献类型：
--
作者：
Bartok, Albert P.;Yates, Jonathan R.
我们建议修改的功能形式的强约束和适当规范（扫描）密度泛函，以消除数值不稳定性。这是必要的，以允许可靠的，自动生成的赝势（包括投影增强波电位）。正则化的SCAN被设计为非常紧密地匹配原始形式，并且我们表明其性能仍然相当。由AIP Publishing授权出版。
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.