A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters

Glenn J. Martyna; Mark E. Tuckerman

doi:10.1063/1.477923

A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters

Glenn J. Martyna, Mark E. Tuckerman

Chemistry

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

Abstract

A new reciprocal space based formalism for treating long range forces in clusters is presented. It will be shown how the new formalism can be incorporated into plane-wave based density function theory calculations, standard Ewald summation calculations, and smooth particle-mesh Ewald calculations to yield accurate and numerically efficient descriptions of long range interactions in cluster systems.

Original language	English (US)
Pages (from-to)	2810-2821
Number of pages	12
Journal	Journal of Chemical Physics
Volume	110
Issue number	2-12
DOIs	https://doi.org/10.1063/1.477923
State	Published - Feb 8 1999

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.477923

Cite this

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abstract = "A new reciprocal space based formalism for treating long range forces in clusters is presented. It will be shown how the new formalism can be incorporated into plane-wave based density function theory calculations, standard Ewald summation calculations, and smooth particle-mesh Ewald calculations to yield accurate and numerically efficient descriptions of long range interactions in cluster systems.",

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AB - A new reciprocal space based formalism for treating long range forces in clusters is presented. It will be shown how the new formalism can be incorporated into plane-wave based density function theory calculations, standard Ewald summation calculations, and smooth particle-mesh Ewald calculations to yield accurate and numerically efficient descriptions of long range interactions in cluster systems.

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A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters

Abstract

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