A dual length scale method for plane-wave-based, simulation studies of chemical systems modeled using mixed ab initio/empirical force field descriptions

Dawn A. Yarne, Mark E. Tuckerman, Glenn J. Martyna

Research output: Contribution to journalArticle

Abstract

A new method that greatly increases the efficiency of mixed ab initio/empirical model descriptions of chemical systems treated using GGA-DFT electronic structure theory and a plane-wave basis set was designed. The new technique was validated on analytically solvable model as well as realistic systems including a mixed ab initio/empirical model of liquid water and the human carbonic anhydrase II enzyme, solvated in a bath of empirical model water molecules.

Original languageEnglish (US)
Pages (from-to)3531-3539
Number of pages9
JournalJournal of Chemical Physics
Volume115
Issue number8
DOIs
StatePublished - Aug 22 2001

ASJC Scopus subject areas

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

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