Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle
Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle
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DOI：
10.1063/1.3582791
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发表时间：
2011-04-28
影响因子：
4.4
通讯作者：
Nakamura, Haruki
中科院分区：
文献类型：
--
作者：
Fukuda, Ikuo;Yonezawa, Yasushige;Nakamura, Haruki
我们提出了一个新的想法，零偶极求和，用于评估一个经典的粒子系统的静电能量，并组成了一个算法，有效地利用分子动力学的想法。它在概念上防止了非零电荷和非零偶极状态人工产生的一个简单的截断截断。尽管如此，所得到的能量公式由简单的成对函数和表示，这使得易于应用于高性能计算。通过采用启发式方法推导出当前的静电能量公式，我们开发了一种公理化方法来构建方法一致。我们的方法的理论细节的探索揭示了所产生的错误的结构，我们分析了它与其他方法的比较。使用液体氯化钠的数值模拟证实，目前的方法与一个小的阻尼因子产生足够的精度与实际的截止距离区域。当前的能量函数也进行稳定的数值积分在液体MD模拟。我们的方法是Wolf等人[J. Chem. Phys. 110，8254（1999）]开发的电荷中和求和的扩展。此外，我们发现，目前的方法成为Yakub和Ronchi [J. Chem. Phys. 119，11556（2003）]提出的预平均势方法的推广，该方法基于与中性不同的观点。目前的研究提出了这些关系，并建议其进一步应用的可能性。c 2011年美国物理学会。[doi：10.1063/1.3582791]
We propose a novel idea, zero-dipole summation, for evaluating the electrostatic energy of a classical particle system, and have composed an algorithm for effectively utilizing the idea for molecular dynamics. It conceptually prevents the nonzero-charge and nonzero-dipole states artificially generated by a simple cutoff truncation. The resulting energy formula is nevertheless represented by a simple pairwise function sum, which enables facile application to high-performance computation. By following a heuristic approach to derive the current electrostatic energy formula, we developed an axiomatic approach to construct the method consistently. Explorations of the theoretical details of our method revealed the structure of the generated error, and we analyzed it by comparisons with other methods. A numerical simulation using liquid sodium chloride confirmed that the current method with a small damping factor yielded sufficient accuracy with a practical cutoff distance region. The current energy function also conducts stable numerical integration in a liquid MD simulation. Our method is an extension of the charge neutralized summation developed by Wolf et al. [J. Chem. Phys. 110, 8254 (1999)]. Furthermore, we found that the current method becomes a generalization of the preaveraged potential method proposed by Yakub and Ronchi [J. Chem. Phys. 119, 11556 (2003)], which is based on a viewpoint different from the neutrality. The current study presents these relationships and suggests possibilities for their further applications. c 2011 American Institute of Physics. [doi:10.1063/1.3582791]