The electrostatic surface term: (I) Periodic systems

被引:43
作者
Herce, Henry David [1 ]
Garcia, Angel Enrique
Darden, Thomas
机构
[1] Rensselaer Polytech Inst, Dept Phys, Troy, NY 12180 USA
[2] Natl Inst Environm Hlth Sci, Res Triangle Pk, NC 27709 USA
基金
美国国家科学基金会;
关键词
D O I
10.1063/1.2714527
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The authors propose a new approach to understand the electrostatic surface contributions to the interactions of large but finite periodic distributions of charges. They present a simple method to derive and interpret the surface contribution to any electrostatic field produced by a periodic distribution of charges. They discuss the physical and mathematical interpretations of this term. They present several examples and physical details associated with the calculation of the surface term. Finally, they provide a simple derivation of the surface contribution to the virial. This term does not disappear even if tinfoil boundary conditions are applied. (c) 2007 American Institute of Physics.
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页数:13
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