A microscopic expression of the pressure tensor using the fast multipole method (FMM) with periodic boundary conditions has been derived. The pressure tensor calculated using this expression has been compared with that obtained using the Ewald method with high accuracy. The precision of the pressure tensor can be controlled as a function of expansion order p of FMM. Using the calculated pressure tensor, the constant pressure molecular dynamics calculation with fully fluctuating cell can be performed for anisotropic systems such as crystals, metals, liquid crystals, glasses, polymers, lipid bilayers, and interfacial regions between two phases. © 2018 Wiley Periodicals, Inc.

中文翻译：

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用周期性边界条件的快速多极法计算静电相互作用的压力张量

使用具有周期性边界条件的快速多极方法 (FMM) 导出了压力张量的微观表达式。使用该表达式计算的压力张量与使用 Ewald 方法获得的压力张量进行了高精度比较。压力张量的精度可以作为 FMM 的展开阶 p 的函数来控制。使用计算的压力张量，可以对晶体、金属、液晶、玻璃、聚合物、脂质双层和两相之间的界面区域等各向异性系统进行恒压分子动力学计算和完全波动的细胞。© 2018 威利期刊公司。