A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation

Mulvihill, Ellen; Schubert, Alexander; Sun, Xiang; Dunietz, Barry D.; Geva, Eitan

doi:10.1063/1.5055756

Title: A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation

Journal Article · Wed Jan 16 00:00:00 EST 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5055756· OSTI ID:1612597

Mulvihill, Ellen ^[1];

^[2];

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^[3];

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Univ. of Michigan, Ann Arbor, MI (United States)
Univ. of Michigan, Ann Arbor, MI (United States); Kent State Univ., Kent, OH (United States)
Kent State Univ., Kent, OH (United States)

We present a modified approach for simulating electronically nonadiabatic dynamics based on the Nakajima-Zwanzig generalized quantum master equation (GQME). The modified approach utilizes the fact that the Nakajima-Zwanzig formalism does not require casting the overall Hamiltonian in system-bath form, which is arguably neither natural nor convenient in the case of the Hamiltonian that governs nonadiabatic dynamics. Within the modified approach, the effect of the nuclear degrees of freedom on the time evolution of the electronic reduced density operator is fully captured by a memory kernel super-operator. A methodology for calculating the memory kernel from projection-free inputs is developed. Simulating the electronic dynamics via the modified approach, with a memory kernel obtained using exact or approximate methods, can be more cost effective and/or lead to more accurate results than direct application of those methods. The modified approach is compared to previously proposed GQME-based approaches, and its robustness and accuracy are demonstrated on a benchmark spin-boson model with a memory kernel which is calculated within the Ehrenfest method.

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Research Organization:: Kent State Univ., Kent, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: SC0016501; CHE-1362504; CHE-1464477; CHE-1800325; CHE-1663636

OSTI ID:: 1612597

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 3; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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Title: A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation

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