Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics

Ananth, Nandini

doi:10.1146/annurev-physchem-082620-021809

Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics

Journal Article · Wed Jan 26 00:00:00 EST 2022 · Annual Review of Physical Chemistry

DOI:https://doi.org/10.1146/annurev-physchem-082620-021809· OSTI ID:1884546

Ananth, Nandini ^[1]

Cornell Univ., Ithaca, NY (United States); University of Minnesota

This review focuses on a recent class of path-integral-based methods for the simulation of nonadiabatic dynamics in the condensed phase using only classical molecular dynamics trajectories in an extended phase space. Specifically, a semiclassical mapping protocol is used to derive an exact, continuous, Cartesian variable path-integral representation for the canonical partition function of a system in which multiple electronic states are coupled to nuclear degrees of freedom. Building on this exact statistical foundation, multistate ring polymer molecular dynamics methods are developed for the approximate calculation of real-time thermal correlation functions. As a result, the remarkable promise of these multistate ring polymer methods, their successful applications, and their limitations are discussed in detail.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0008688

OSTI ID:: 1884546

Journal Information:: Annual Review of Physical Chemistry, Journal Name: Annual Review of Physical Chemistry Journal Issue: 1 Vol. 73; ISSN 0066-426X

Publisher:: Annual ReviewsCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
excited-state dynamics
mapping variables
nonadiabatic dynamics
path integrals
real-time correlation functions
semiclassical theory

Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics

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