Analytical investigations of an electron-water molecule pseudopotential. II. Development of a new pair potential and molecular dynamics simulations

László Turi, Daniel Borgis

Research output: Contribution to journalArticle

115 Citations (Scopus)

Abstract

A new electron-water pseudopotential for liquid simulations was developed and tested. The formal development of the potential was based on previous analytical calculations on an electron-water molecule system. The proposed pseudopotential reproduces the exact eigenvalue of the excess state excellently and the electronn density satisfactorily in the static-exchange approximation.

Original languageEnglish
Pages (from-to)6186-6195
Number of pages10
JournalJournal of Chemical Physics
Volume117
Issue number13
DOIs
Publication statusPublished - Oct 1 2002

ASJC Scopus subject areas

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

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