学術雑誌論文

学術雑誌論文

text

The Journal of Chemical Physics. 2011, 134, p. 164107

Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle

AIP Publishing

英語

text

2011

https://doi.org/10.1063/1.3582791

The following article appeared in J. Chem. Phys. 134, 164107 (2011) and may be found at http://scitation.aip.org/content/aip/journal/jcp/134/16/10.1063/1.3582791

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 liquidsodium 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 liquidMD 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.

Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

52404

Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle

AIP Publishing

英語

2011

The Journal of Chemical Physics

134

164107

https://doi.org/10.1063/1.3582791

https://hdl.handle.net/11094/52404