THE FAST FOURIER-POISSON METHOD FOR CALCULATING EWALD SUMS

被引：91

作者：

YORK, D ^{[1
]}

YANG, WT ^{[1
]}

机构：

[1] MICROELECTR CTR N CAROLINA,N CAROLINA SUPERCOMP CTR,RES TRIANGLE PK,NC 27709

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 04期

关键词：

D O I：

10.1063/1.467576

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 conventional Ewald expression for the electrostatic energy and forces is recast in a form that can be evaluated to high accuracy in order N log(N) steps using fast Fourier transforms. The fast Fourier Poisson method does not rely on interpolation approaches or Taylor/multipole expansions, and can be easily integrated with conventional molecular dynamics algorithms.

引用

页码：3298 / 3300

页数：3

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