Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics

Mulvihill, Ellen; Gao, Xing; Liu, Yudan; Schubert, Alexander; Dunietz, Barry D.; Geva, Eitan

doi:10.1063/1.5110891

Title: Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics

Journal Article · Thu Aug 15 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5110891· OSTI ID:1612598

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

The generalized quantum master equation (GQME) provides a powerful framework for simulating electronically nonadiabatic molecular dynamics. Within this framework, the effect of the nuclear degrees of freedom on the time evolution of the electronic reduced density matrix is fully captured by a memory kernel superoperator. In this paper, we consider two different procedures for calculating the memory kernel of the GQME from projection-free inputs obtained via the combination of the mapping Hamiltonian (MH) approach and the linearized semiclassical (LSC) approximation. Here, the accuracy and feasibility of the two procedures are demonstrated on the spin-boson model. We find that although simulating the electronic dynamics by direct application of the two LSC-based procedures leads to qualitatively different results that become increasingly less accurate with increasing time, restricting their use to calculating the memory kernel leads to an accurate description of the electronic dynamics. Comparison with a previously proposed procedure for calculating the memory kernel via the Ehrenfest method reveals that MH/LSC methods produce memory kernels that are better behaved at long times and lead to more accurate electronic dynamics

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

Sponsoring Organization:: USDOE Office of Science (SC)

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

OSTI ID:: 1612598

Alternate ID(s):: OSTI ID: 1557380

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 7; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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Title: Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics

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