Small Matrix Path Integral for System-Bath Dynamics

Research output: Contribution to journalArticlepeer-review

Abstract

A small matrix decomposition of the path integral expression (SMatPI) that yields the reduced density matrix of a system interacting with a dissipative harmonic bath is obtained by recursively spreading the entangled influence functional terms over longer time intervals while simultaneously decreasing their magnitude until these terms become negligible. This allows summation over the path integral variables one by one through multiplication of small matrices with dimension equal to that of the bare system. The theoretical framework of the decomposition is described using a diagrammatic approach. Analytical and numerical calculations show that the necessary time length for the temporal entanglement to become negligible is practically the same as the bath-induced memory. The properties and structure of the propagator matrices are discussed, and applications to multistate systems are presented.

Original languageEnglish (US)
Pages (from-to)4038-4049
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume16
Issue number7
DOIs
StatePublished - Jul 14 2020

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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