System-specific discrete variable representations for path integral calculations with quasi-adiabatic propagators

Maria Topaler, Nancy Makri

Research output: Contribution to journalArticlepeer-review

Abstract

Discrete variable representations (DVRs), constructed numerically from eigenstates of the one-dimensional adiabatic potential, provide the optimal quadrature for evaluating quasi-adiabatic propagator path integrals (QUAPI) for a system coupled to a harmonic bath. Calculations of partition functions and reaction rates for a multiple-minimum potential in a dissipative environment illustrate the convergence characteristics of this approach. The small number of quadrature points required, along with the rapid convergence of QUAPI methods, results in a powerful numerical scheme, complementary to Monte Carlo methods, for performing condensed phase dynamics calculations over the entire temperature range of interest in chemical physics.

Original languageEnglish (US)
Pages (from-to)448-457
Number of pages10
JournalChemical Physics Letters
Volume210
Issue number4-6
DOIs
StatePublished - Jul 30 1993

ASJC Scopus subject areas

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

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