An adiabatic linearized path integral approach for quantum time correlation functions: Electronic transport in metal-molten salt solutions

Maria Serena Causo, Giovanni Ciccotti, Daniel Montemayor, Sara Bonella, David F. Coker

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

We generalize the linearized path integral approach to evaluate quantum time correlation functions for systems best described by a set of nuclear and electronic degrees of freedom, restricting ourselves to the adiabatic approximation. If the operators in the correlation function are nondiagonal in the electronic states, then this adiabatic linearized path integral approximation for the thermal averaged quantum dynamics presents interesting and distinctive features, which we derive and explore in this paper. The capability of these approximations to accurately reproduce the behavior of physical systems is demonstrated by calculating the diffusion constant for an excess electron in a metal-molten salt solution.

Original languageEnglish (US)
Pages (from-to)6855-6865
Number of pages11
JournalJournal of Physical Chemistry B
Volume109
Issue number14
DOIs
StatePublished - Apr 14 2005
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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