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

Abstract

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

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of Michigan, Ann Arbor, MI (United States)
  2. Univ. of Michigan, Ann Arbor, MI (United States); Kent State Univ., OH (United States); Friedrich Schiller Univ. Jena (Germany)
  3. Kent State Univ., OH (United States)
Publication Date:
Research Org.:
Kent State Univ., Kent, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1612598
Alternate Identifier(s):
OSTI ID: 1557380
Grant/Contract Number:  
SC0016501; CHE-1800325; CHE-1362504
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; chemistry; physics; OPICS; quantum chemical dynamics; Hilbert space; operator theory; molecular dynamics; spin-boson model; harmonic oscillator; density-matrix; nuclear structure models Harmonic oscillator; Nuclear structure models

Citation Formats

Mulvihill, Ellen, Gao, Xing, Liu, Yudan, Schubert, Alexander, Dunietz, Barry D., and Geva, Eitan. Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics. United States: N. p., 2019. Web. doi:10.1063/1.5110891.
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Mulvihill, Ellen, Gao, Xing, Liu, Yudan, Schubert, Alexander, Dunietz, Barry D., & Geva, Eitan. Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics. United States. https://doi.org/10.1063/1.5110891
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Mulvihill, Ellen, Gao, Xing, Liu, Yudan, Schubert, Alexander, Dunietz, Barry D., and Geva, Eitan. Thu . "Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics". United States. https://doi.org/10.1063/1.5110891. https://www.osti.gov/servlets/purl/1612598.
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@article{osti_1612598,
title = {Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics},
author = {Mulvihill, Ellen and Gao, Xing and Liu, Yudan and Schubert, Alexander and Dunietz, Barry D. and Geva, Eitan},
abstractNote = {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},
doi = {10.1063/1.5110891},
journal = {Journal of Chemical Physics},
number = 7,
volume = 151,
place = {United States},
year = {Thu Aug 15 00:00:00 EDT 2019},
month = {Thu Aug 15 00:00:00 EDT 2019}
}
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