Fast Ewald sums for general van der Waals potentials

Zhuo Min Chen; Tahir Çaǧin; William A. Goddard

doi:10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J

Fast Ewald sums for general van der Waals potentials

Zhuo Min Chen
, Tahir Çaǧin
, William A. Goddard

Research output: Contribution to journal › Article › peer-review

Abstract

This work considers ways to increase calculation speed for Ewald crystal summations in cases where standard combination rules do not apply. This also increases speed of free-energy perturbation theory calculations.

Original language	English
Pages (from-to)	1365-1370
Number of pages	6
Journal	Journal of Computational Chemistry
Volume	18
Issue number	11
DOIs	https://doi.org/10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J
Publication status	Published - 1 Jan 1997
Externally published	Yes

Keywords

Coulomb
Ewald
Periodic summary conditions
van der Wares

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10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J

Cite this

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title = "Fast Ewald sums for general van der Waals potentials",

abstract = "This work considers ways to increase calculation speed for Ewald crystal summations in cases where standard combination rules do not apply. This also increases speed of free-energy perturbation theory calculations.",

keywords = "Coulomb, Ewald, Periodic summary conditions, van der Wares",

author = "Chen, \{Zhuo Min\} and Tahir {\c C}aǧin and Goddard, \{William A.\}",

year = "1997",

month = jan,

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doi = "10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J",

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AU - Chen, Zhuo Min

AU - Çaǧin, Tahir

AU - Goddard, William A.

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N2 - This work considers ways to increase calculation speed for Ewald crystal summations in cases where standard combination rules do not apply. This also increases speed of free-energy perturbation theory calculations.

AB - This work considers ways to increase calculation speed for Ewald crystal summations in cases where standard combination rules do not apply. This also increases speed of free-energy perturbation theory calculations.

KW - Coulomb

KW - Ewald

KW - Periodic summary conditions

KW - van der Wares

UR - https://www.scopus.com/pages/publications/0345234849

U2 - 10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J

DO - 10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J

M3 - Article

AN - SCOPUS:0345234849

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VL - 18

SP - 1365

EP - 1370

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 11

ER -

Fast Ewald sums for general van der Waals potentials

Abstract

Keywords

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