Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

Tao, Xuecheng; Shushkov, Philip; Miller, III, Thomas F.

doi:10.1063/1.5005544

Title: Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

Journal Article · Tue Dec 12 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5005544· OSTI ID:1498059

Tao, Xuecheng ^[1]; Shushkov, Philip ^[1];

^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States). Division of Chemistry and Chemical Engineering

We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is introduced such that Boltzmann sampling of the isomorphic Hamiltonian with classical nuclear degrees of freedom yields the exact quantum Boltzmann distribution for the original physical system. In the limit of a single electronic energy level, the isomorphic Hamiltonian reduces to the familiar cases of either ring polymer molecular dynamics (RPMD) or centroid molecular dynamics Hamiltonians, depending on the implementation. An advantage of the isomorphic Hamiltonian is that it can easily be combined with existing mixed quantum-classical dynamics methods, such as surface hopping or Ehrenfest dynamics, to enable the simulation of electronically non-adiabatic processes with nuclear quantum effects. As a result, we present numerical applications of the isomorphic Hamiltonian to model two- and three-level systems, with encouraging results that include improvement upon a previously reported combination of RPMD with surface hopping in the deep-tunneling regime.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1498059

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 10; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 45 works

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