Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators

Akira Nakayama, Nancy Makri

Research output: Contribution to journalArticle

Abstract

We present a simple and efficient method for calculating symmetrized time correlation functions of neat quantum fluids. Using the pair-product approximation to each complex-time quantum mechanical propagator, symmetrized correlation functions are written in terms of a double integral for each degree of freedom with a purely positive integrand. At moderate temperatures and densities, where the pair-product approximation to the Boltzmann operator is sufficiently accurate, the method leads to quantitative results for the early time part of the correlation function. The method is tested extensively on liquid para-hydrogen at 25 K and used to obtain accurate quantum mechanical results for the initial 0.2 ps segment of the symmetrized velocity autocorrelation function of this system, as well as the incoherent dynamic structure factor at certain momentum transfer values.

Original languageEnglish (US)
Article number024503
JournalJournal of Chemical Physics
Volume125
Issue number2
DOIs
StatePublished - Jan 1 2006

ASJC Scopus subject areas

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

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