An alternative to Ewald sums. Part 3: Implementation and results

被引：21

作者：

Strebel, R ^{[1
]}

Sperb, R ^{[1
]}

机构：

[1] ETH Zentrum, Seminar Angew Math, CH-8092 Zurich, Switzerland

来源：

MOLECULAR SIMULATION | 2001年 / 27卷 / 01期

关键词：

MMM algorithm; Ewald sum; Coulomb interactions;

D O I：

10.1080/08927020108024519

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：

This paper describes the implementation of a method for computing the Coulombic interaction in a periodic system. If the basic cell contains it charges the CPU time required to compute all forces and the total energy is O(n.log n) in contrast to Ewald's method with O(n(3/2)).

引用

页码：61 / 74

页数：14

共 7 条

[1] SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .1. LATTICE SUMS AND DIELECTRIC-CONSTANTS [J].

DELEEUW, SW ;

PERRAM, JW ;

SMITH, ER .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 373 (1752) :27-56

[2]

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

[3]

HOCKNEY RW, 1981, COMPUTER SIMULATION

[4] Coulomb forces and potentials in systems with an orthorhombic unit cell [J].

Lekner, J .

MOLECULAR SIMULATION, 1998, 20 (06) :357-368

[5] An alternative to Ewald sums - Part I: Identities for sums [J].

Sperb, R .

MOLECULAR SIMULATION, 1998, 20 (03) :179-200

[6] An alternative to Ewald sums, part 2: The Coulomb potential in a periodic system [J].

Sperb, R .

MOLECULAR SIMULATION, 1999, 22 (03) :199-212

[7]

STREBEL R, 2000, THESIS ETH ZURICH

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