Direct determination of discrete harmonic bath parameters from molecular dynamics simulations

Peter L. Walters, Thomas C. Allen, Nancy Makri

Research output: Contribution to journalArticlepeer-review


We present a direct procedure for determining the parameters of a discrete harmonic bath modeling the influence of a complex condensed phase environment on the system of interest. The procedure employs an efficient discretization of the spectral density into modes that correspond to equal fractions of the reorganization energy. The new procedure uses directly the classical correlation function (available from molecular dynamics calculations) as input, avoiding numerical computation of the spectral density by means of a discrete Fourier transform. Convergence is obtained using a shorter time length of the correlation function, leading to significant computational savings.

Original languageEnglish (US)
Pages (from-to)110-115
Number of pages6
JournalJournal of Computational Chemistry
Issue number2
StatePublished - Jan 15 2017


  • bath discretization
  • harmonic bath
  • linear response
  • quantum-classical path integral
  • spectral density

ASJC Scopus subject areas

  • General Chemistry
  • Computational Mathematics


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