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

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

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)5351-5362
Number of pages12
JournalJournal of Chemical Physics
Volume116
Issue number13
DOIs
StatePublished - Apr 1 2002

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Poisson equation
interactions
formalism
approximation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A new reciprocal space based treatment of long range interactions on surfaces. / Mináry, Peter; Tuckerman, Mark; Pihakari, Katianna A.; Martyna, Glenn J.

In: Journal of Chemical Physics, Vol. 116, No. 13, 01.04.2002, p. 5351-5362.

Research output: Contribution to journalArticle

Mináry, Peter ; Tuckerman, Mark ; Pihakari, Katianna A. ; Martyna, Glenn J. / A new reciprocal space based treatment of long range interactions on surfaces. In: Journal of Chemical Physics. 2002 ; Vol. 116, No. 13. pp. 5351-5362.
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