Ewald potentials evaluated through look-up tables

被引：6

作者：

Danese, G ^{[1
]}

De Lotto, I ^{[1
]}

Dotti, D ^{[1
]}

Leporati, F ^{[1
]}

机构：

[1] Univ Pavia, Dipartimento Informat & Sistemist, I-27100 Pavia, Italy

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1998年 / 108卷 / 2-3期

关键词：

computer modeling and simulation; interpolation by curve fitting; theory and models of liquid crystal structure;

D O I：

10.1016/S0010-4655(97)00140-9

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In this paper we present a computational method to calculate the potential of long-range interactions between particles which allows considerable saving in computing time. The method is based on the tabulation of the potential due to particles located on a sufficiently accurate 3D grid. The actual potential is evaluated by a three-linear interpolation of the tabulated values. The validity of the method is proved through a Monte Carlo-Metropolis simulation of ionic fluids. Finally, the speed-up achieved executing the method on different workstations is shown. (C) 1998 Published by Elsevier Science B.V.

引用

页码：211 / 217

页数：7

共 8 条

[1]

ALLEN MP, 1994, COMPUTER SIMULATIONS, P156

[2]

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

[3] EQUATION OF STATE CALCULATIONS BY FAST COMPUTING MACHINES [J].

METROPOLIS, N ;

ROSENBLUTH, AW ;

ROSENBLUTH, MN ;

TELLER, AH ;

TELLER, E .

JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (06) :1087-1092

[4] FREE-ENERGY AND PHASE-EQUILIBRIA FOR THE RESTRICTED PRIMITIVE MODEL OF IONIC FLUIDS FROM MONTE-CARLO SIMULATIONS [J].

ORKOULAS, G ;

PANAGIOTOPOULOS, AZ .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (02) :1452-1459

[5] AN ALGORITHM FOR THE SIMULATION OF CONDENSED MATTER WHICH GROWS AS THE 3/2 POWER OF THE NUMBER OF PARTICLES [J].

PERRAM, JW ;

PETERSEN, HG ;

DELEEUW, SW .

MOLECULAR PHYSICS, 1988, 65 (04) :875-893

[6]

RYCERZ ZA, 1992, MOL SIMULAT, V9, P351

[7]

TOSI M, 1964, ADV RES APPL, V16, P6

[8]

TOSI MP, 1964, SOLID STATE PHYS, V16, P107

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