Automated error control in divide-and-conquer self-consistent field calculations,Journal of Computational Chemistry

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Automated error control in divide-and-conquer self-consistent field calculations
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-02-05 , DOI: 10.1002/jcc.25174
Masato Kobayashi _{1,

2,

3} , Toshikazu Fujimori ₄ , Tetsuya Taketsugu _{1,

2}

Affiliation

In linear‐scaling divide‐and‐conquer (DC) electronic structure calculations, a buffer region is used to control the error introduced by the DC approximation. In this study, an energy‐based error estimation scheme is proposed for the DC self‐consistent field method with a two‐layer buffer region scheme. Based on this scheme, a procedure to automatically determine the appropriate buffer region in the DC method is proposed. It was confirmed that the present method works satisfactorily in calculations of water clusters and proteins, although its performance was insufficient for the calculation of a delocalized graphene system. © 2018 Wiley Periodicals, Inc.

中文翻译：

分治自洽场计算中的自动误差控制

在线性标度分而治之 (DC) 电子结构计算中，缓冲区用于控制 DC 近似引入的误差。在这项研究中，提出了一种基于能量的误差估计方案，用于具有两层缓冲区方案的直流自洽场方法。基于该方案，提出了一种在DC方法中自动确定合适缓冲区的程序。证实本方法在水簇和蛋白质的计算中工作令人满意，尽管其性能不足以计算离域石墨烯系统。© 2018 威利期刊公司。

更新日期：2018-02-05

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