Coulomb interactions via local dynamics:: a molecular-dynamics algorithm

被引:35
作者
Pasichnyk, I [1 ]
Dünweg, B [1 ]
机构
[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany
关键词
D O I
10.1088/0953-8984/16/38/017
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the molecular dynamics version of the method and show that it is intimately related to the Car-Parrinello approach, while being equivalent to solving Maxwell's equations with a freely adjustable speed of light. Unphysical self-energies arise as a result of the lattice interpolation of charges, and are corrected by a subtraction scheme based on the exact lattice Green function. The method can be straightforwardly parallelized using standard domain decomposition. Some preliminary benchmark results are presented.
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页码:S3999 / S4020
页数:22
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