Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations,Journal of Computational Chemistry

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Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-10-18 , DOI: 10.1002/jcc.25086
Yoshifumi Nishimura ₁ , Hiromi Nakai _{1,

2,

3,

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Affiliation

A low‐computational‐cost algorithm and its parallel implementation for periodic divide‐and‐conquer density‐functional tight‐binding (DC‐DFTB) calculations are presented. The developed algorithm enables rapid computation of the interaction between atomic partial charges, which is the bottleneck for applications to large systems, by means of multipole‐ and interpolation‐based approaches for long‐ and short‐range contributions. The numerical errors of energy and forces with respect to the conventional Ewald‐based technique can be under the control of the multipole expansion order, level of unit cell replication, and interpolation grid size. The parallel performance of four different evaluation schemes combining previous approaches and the proposed one are assessed using test calculations of a cubic water box on the K computer. The largest benchmark system consisted of 3,295,500 atoms. DC‐DFTB energy and forces for this system were obtained in only a few minutes when the proposed algorithm was activated and parallelized over 16,000 nodes in the K computer. The high performance using a single node workstation was also confirmed. In addition to liquid water systems, the feasibility of the present method was examined by testing solid systems such as diamond form of carbon, face‐centered cubic form of copper, and rock salt form of sodium chloride. © 2017 Wiley Periodicals, Inc.

中文翻译：

周期性分治密度泛函紧束缚计算中高效电荷-电荷相互作用评价方案的并行实现

提出了一种用于周期性分而治之的密度泛函紧束缚 (DC-DFTB) 计算的低计算成本算法及其并行实现。所开发的算法能够通过基于多极和插值的长程和短程贡献方法，快速计算原子部分电荷之间的相互作用，这是大型系统应用的瓶颈。与传统的基于 Ewald 的技术相比，能量和力的数值误差可以在多极展开阶数、晶胞复制水平和插值网格大小的控制下。使用 K 计算机上立方水箱的测试计算来评估结合先前方法和建议的方法的四种不同评估方案的并行性能。最大的基准系统由 3,295,500 个原子组成。当所提出的算法被激活并在 K 计算机中并行超过 16,000 个节点时，该系统的 DC-DFTB 能量和力仅在几分钟内获得。使用单节点工作站的高性能也得到了证实。除了液态水系统，本方法的可行性还通过测试固体系统，如金刚石形式的碳、面心立方形式的铜和岩盐形式的氯化钠来检验。© 2017 威利期刊公司。除了液态水系统，本方法的可行性还通过测试固体系统，如金刚石形式的碳、面心立方形式的铜和岩盐形式的氯化钠来检验。© 2017 威利期刊公司。除了液态水系统，本方法的可行性还通过测试固体系统，如金刚石形式的碳、面心立方形式的铜和岩盐形式的氯化钠来检验。© 2017 威利期刊公司。

更新日期：2017-10-18

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