All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
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DOI：
10.1016/j.cpc.2015.01.003
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发表时间：
2015-05-01
影响因子：
6.3
通讯作者：
Scheffler, Matthias
中科院分区：
文献类型：
--
作者：
Knuth, Franz;Carbogno, Christian;Scheffler, Matthias
我们推导并实现了固体总能量的应变导数，即解析应力张量分量，在基于全电子、以原子为中心的轨道的密度泛函形式中。我们考虑了在半局部近似(LDA/GGA)和广义Kohn-Sham情况下的贡献，在广义Kohn-Sham情况下，包含了部分精确交换(混合泛函)。在这项工作中，我们讨论了实现的细节，包括对稀疏积分网格的数值校正，以便产生准确的结果。我们通过与通过有限差分执行的应变导数进行比较来验证各种测试用例的实现。此外，我们还详细定义了本工作中用于获得总能量及其导数的以原子为中心的重叠积分形式。(C)2015爱思唯尔B.V.保留所有权利。
We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semi-local approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of exact exchange (hybrid functionals) is included. In this work, we discuss the details of the implementation including the numerical corrections for sparse integrations grids which allow to produce accurate results. We validate the implementation for a variety of test cases by comparing to strain derivatives performed via finite differences. Additionally, we include the detailed definition of the overlapping atom-centered integration formalism used in this work to obtain total energies and their derivatives. (C) 2015 Elsevier B.V. All rights reserved.