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

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)2810-2821
Number of pages12
JournalJournal of Chemical Physics
Volume110
Issue number2-12
StatePublished - Feb 8 1999

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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