A new reciprocal space based treatment of long range interactions on surfaces

Peter Mináry; Mark E. Tuckerman; Katianna A. Pihakari; Glenn J. Martyna

doi:10.1063/1.1453397

A new reciprocal space based treatment of long range interactions on surfaces

Peter Mináry, Mark E. Tuckerman, Katianna A. Pihakari, Glenn J. Martyna

Chemistry

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

Abstract

A formalism for treating long range forces on surfaces was introduced. This technique was demonstrated to yield accurate and computationally efficient treatments of both model and realistic surfaces. The method yielded more accurate energetics than the standard supercell approximation and was a factor of 2-3 times more efficient as methods involving the explicit solution of the Poisson equation.

Original language	English (US)
Pages (from-to)	5351-5362
Number of pages	12
Journal	Journal of Chemical Physics
Volume	116
Issue number	13
DOIs	https://doi.org/10.1063/1.1453397
State	Published - Apr 1 2002

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1453397

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title = "A new reciprocal space based treatment of long range interactions on surfaces",

abstract = "A formalism for treating long range forces on surfaces was introduced. This technique was demonstrated to yield accurate and computationally efficient treatments of both model and realistic surfaces. The method yielded more accurate energetics than the standard supercell approximation and was a factor of 2-3 times more efficient as methods involving the explicit solution of the Poisson equation.",

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AB - A formalism for treating long range forces on surfaces was introduced. This technique was demonstrated to yield accurate and computationally efficient treatments of both model and realistic surfaces. The method yielded more accurate energetics than the standard supercell approximation and was a factor of 2-3 times more efficient as methods involving the explicit solution of the Poisson equation.

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A new reciprocal space based treatment of long range interactions on surfaces

Abstract

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