Particle mesh Ewald method for three-dimensional systems with two-dimensional periodicity

被引：128

作者：

Kawata, M ^{[1
]}

Nagashima, U ^{[1
]}

机构：

[1] Natl Inst Adv Interdisciplinary Res, Computat Sci Grp, Tsukuba, Ibaraki 3058562, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 340卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)00393-1

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：

A particle mesh Ewald method for calculating Coulomb interactions in three-dimensional (3D) systems with two-dimensional (2D) periodicity was developed. Computational efficiency and accuracy of this method were evaluated for a TIP3P water system with 2928 particles in a cubic box with 2D periodicity. The accuracy of this method for calculating Coulomb interactions is comparable to our previous method that uses Fourier integral. For calculations with maximum errors in the Coulomb force of 0.4-20.0 kJ mol(-1) nm(-1), the current method was up to five times faster than the previous method. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：165 / 172

页数：8

共 21 条

[1]

Allen M. P., 1989, COMPUTER SIMULATION

[2] Comparison of charged sheets and corrected 3D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent molecules [J].

Crozier, PS ;

Rowley, RL ;

Spohr, E ;

Henderson, D .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (21) :9253-9257

[3] ELECTROSTATIC LATTICE SUMS FOR SEMI-INFINITE LATTICES [J].

DELEEUW, SW ;

PERRAM, JW .

MOLECULAR PHYSICS, 1979, 37 (04) :1313-1322

[4] A SMOOTH PARTICLE MESH EWALD METHOD [J].

ESSMANN, U ;

PERERA, L ;

BERKOWITZ, ML ;

DARDEN, T ;

LEE, H ;

PEDERSEN, LG .

JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (19) :8577-8593

[5]

Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253

[6]

Frigo M, 1998, INT CONF ACOUST SPEE, P1381, DOI 10.1109/ICASSP.1998.681704

[7]

Harris FE, 1998, INT J QUANTUM CHEM, V68, P385, DOI 10.1002/(SICI)1097-461X(1998)68:6<385::AID-QUA2>3.0.CO

[8]

2-R

[9] AN EWALD SUMMATION METHOD FOR PLANAR SURFACES AND INTERFACES [J].

HAUTMAN, J ;

KLEIN, ML .

MOLECULAR PHYSICS, 1992, 75 (02) :379-395

[10] MOLECULAR-DYNAMICS COMPUTER-SIMULATION OF SURFACE PROPERTIES OF CRYSTALLINE POTASSIUM-CHLORIDE [J].

HEYES, DM ;

BARBER, M ;

CLARKE, JHR .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1977, 73 :1485-1496

← 1 2 3 →