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Path Integral over Equivalence Classes for Quantum Dynamics with Static Disorder.

Nancy Makri
Published in: The journal of physical chemistry letters (2024)
An efficient, fully quantum mechanical, real-time path integral method for including the effects of static disorder in the dynamics of systems coupled to common or local harmonic baths is presented. Rather than performing a large number of demanding calculations for different realizations of the system Hamiltonian, the influence of the bath is captured through a single evaluation of the path sum by grouping the system paths into equivalence classes of fixed system amplitudes. The method is illustrated with several analytical and numerical examples that show a variety of nontrivial effects arising from the interplay among coherence, dissipation, thermal fluctuations, and geometric phases.
Keyphrases
  • molecular dynamics
  • monte carlo
  • density functional theory
  • molecular dynamics simulations
  • energy transfer
  • liquid chromatography