正则化SCAN函数
Regularized SCAN functional.
作者信息
Bartók Albert P, Yates Jonathan R
机构信息
Rutherford Appleton Laboratory, Scientific Computing Department Science and Technology Facilities Council, Didcot OX11 0QX, United Kingdom.
Department of Materials University of Oxford, Oxford OX1 3PH, United Kingdom.
出版信息
J Chem Phys. 2019 Apr 28;150(16):161101. doi: 10.1063/1.5094646.
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.
我们提议对强约束与适当归一化（SCAN）密度泛函的函数形式进行修改，以消除数值不稳定性。这对于可靠地自动生成赝势（包括投影增强波势）而言是必要的。正则化的SCAN旨在与原始形式非常紧密地匹配，并且我们表明其性能仍然相当。
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