BOPfox program for tight-binding and analytic bond-order potential calculations
BOPfox program for tight-binding and analytic bond-order potential calculations
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DOI：
10.1016/j.cpc.2018.08.013
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发表时间：
2019-02-01
影响因子：
6.3
通讯作者：
Drautz, R.
中科院分区：
文献类型：
--
作者：
Hammerschmidt, T.;Seiser, B.;Drautz, R.
键序势（BOPS）提供了一个局部的和物理上透明的描述原子间的相互作用。在这里，我们描述了BOPfox程序和库中分析BOP的有效实现。我们讨论了整合的基础非磁性，共线磁性和非共线磁性紧束缚模型，分析BOP评估。我们总结了分析BOP计算的流程，包括确定用于计算矩的自返回路径，自洽循环，从递归系数估计带宽，以及BOP扩展的终止。我们讨论的实施力，应力和磁转矩的计算与分析BOP。我们展示了分析BOP计算与原子数和矩的缩放，提出了加速计算的选项，并概述了并行化的不同概念。在附录中，我们汇编了BOP分析方法的实施方程，并对实施进行了评论。这种描述应该是相关的其他实施和进一步发展的分析键级势。(C)2018爱思唯尔B.V.保留所有权利。
Bond-order potentials (BOPS) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs in the BOPfox program and library. We discuss the integration of the underlying non-magnetic, collinear-magnetic and noncollinear-magnetic tight-binding models that are evaluated by the analytic BOPs. We summarise the flow of an analytic BOP calculation including the determination of self-returning paths for computing the moments, the self-consistency cycle, the estimation of the band-width from the recursion coefficients, and the termination of the BOP expansion. We discuss the implementation of the calculations of forces, stresses and magnetic torques with analytic BOPs. We show the scaling of analytic BOP calculations with the number of atoms and moments, present options for speeding up the calculations and outline different concepts of parallelisation. In the appendix we compile the implemented equations of the analytic BOP methodology and comments on the implementation. This description should be relevant for other implementations and further developments of analytic bond-order potentials. (C) 2018 Elsevier B.V. All rights reserved.