The computation of local stress in ab initio molecular simulations
The computation of local stress in ab initio molecular simulations
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DOI：
10.1088/1361-651x/ab2b8a
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发表时间：
2018-12
影响因子：
1.8
通讯作者：
Xiantao Li
中科院分区：
文献类型：
--
作者：
Xiantao Li
受从头算分子动力学模型在材料模拟中越来越重要的作用的启发，这项工作的重点是局部应力的定义，当力是从量子力学（QM）描述确定的。两种类型的从头算模型，包括伯恩-奥本海默和Escherichfest动力学，被认为是。此外，公式推导紧束缚和实空间方法的QM模型的近似。通过比较完整的从头算分子模拟的公式进行检查。
Motivated by the increasingly more important role of ab initio molecular dynamics models in material simulations, this work focuses on the definition of local stress, when the forces are determined from quantum-mechanical (QM) descriptions. Two types of ab initio models, including the Born–Oppenheimer and Ehrenfest dynamics, are considered. In addition, formulas are derived for both tight-binding and real-space methods for the approximations of the QM models. The formulas are examined via comparisons with full ab initio molecular simulations.