Ewald summation method with electrostatic layer correction for interactions of point dipoles in slab geometry

被引：35

作者：

Bródka, A ^{[1
]}

机构：

[1] Silesian Univ, Inst Phys, PL-40007 Katowice, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 400卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.10.086

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 Ewald method with electrostatic layer correction term for summing dipole-dipole interactions in slab geometry is presented. Theoretical cut-off errors in the electrostatic layer correction term as well as real- and reciprocal-space terms of the total energy are estimated, and their applicability is confirmed in numerical calculations. It is demonstrated that the summation method requires relative small gap of an empty space in the simulation box, and the theoretical errors can be used in determining optimal parameters of the method. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：62 / 67

页数：6

共 37 条

[11] Ewald summation of electrostatic interactions of systems with finite extent in two of three dimensions
Porto, M
[J]. JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL, 2000, 33 (35): : 6211 - 6218
[12] Ewald type summation method for electrostatic interactions in computer simulations of a three-dimensional system periodic in one direction
Bródka, A
[J]. CHEMICAL PHYSICS LETTERS, 2002, 363 (5-6) : 604 - 609
[13] Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study
[J]. J. Comput. Chem., 5 (660-676):
[14] Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study
Dufner, H
Kast, SM
Brickmann, J
Schlenkrich, M
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, 18 (05) : 660 - 676
[15] MOLECULAR-DYNAMICS SIMULATIONS OF WATER WITH EWALD SUMMATION FOR THE LONG-RANGE ELECTROSTATIC INTERACTIONS
BELHADJ, M
ALPER, HE
LEVY, RM
[J]. CHEMICAL PHYSICS LETTERS, 1991, 179 (1-2) : 13 - 20
[16] Ewald summation of electrostatic interactions in molecular dynamics of a three-dimensional system with periodicity in two directions
Grzybowski, A
Gwózdz, E
Bródka, A
[J]. PHYSICAL REVIEW B, 2000, 61 (10) : 6706 - 6712
[17] MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries
Arnold, A
Holm, C
[J]. COMPUTER PHYSICS COMMUNICATIONS, 2002, 148 (03) : 327 - 348
[18] The polarizable point dipoles method with electrostatic damping: Implementation on a model system
Sala, Jonas
Guardia, Elvira
Masia, Marco
[J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (23):
[19] Electrostatic interactions in computer simulations of a three-dimensional system periodic in two directions:: Ewald-type summation
Bródka, A
Grzybowski, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (18): : 8208 - 8211
[20] Monte Carlo simulation of confined fluids of polarizable particles: an efficient iterative treatment of the local field in slab geometry using Ewald summation
Brunet, C.
Malherbe, J. G.
Amokrane, S.
[J]. MOLECULAR PHYSICS, 2010, 108 (13) : 1773 - 1781

← 1 2 3 4 →