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An efficient method for computation of long-ranged Coulomb forces in computer simulation of ionic fluids

机译:离子流体计算机仿真中一种有效的远程库仑力计算方法

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摘要

Angular averaging of Ewald sums eliminating the nonphysical cubic symmetry of electrostatic field in the uniform ionic system under conditions of computer simulation with periodic boundaries is proposed. The resulting effective potential is central, has simple analytical form and its range is correspondent to the main box size. The approach provides a fast method for computation of electrostatic contribution to the energy of ionic fluids and other dense, uniform Coulomb systems in Monte Carlo or molecular dynamics computer simulation. (C) 2003 American Institute of Physics. [References: 13]
机译:提出了在具有周期边界的计算机模拟条件下,消除了均匀离子系统中静电场的非物理立方对称性的Ewald和的角平均。产生的有效电位是中心的,具有简单的分析形式,其范围对应于主机箱的大小。该方法提供了一种快速方法,用于在蒙特卡洛法或分子动力学计算机仿真中计算静电对离子流体和其他稠密,均匀库仑系统能量的贡献。 (C)2003美国物理研究所。 [参考:13]

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