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MO: Fachverband Molekülphysik
MO 10: Posters 1: Cold Molecules, High Resolution Spectroscopy, and Theory
MO 10.16: Poster
Tuesday, March 12, 2019, 16:30–18:30, S Foyer LLM
A modified approach for simulating nonadiabatic dynamics via the generalized quantum master equation — Ellen Mulvihill1, •Alexander Schubert1,2,3, Xiang Sun1,4, Barry D. Dunietz2, and Eitan Geva1 — 1University of Michigan, Ann Arbor, MI, United States — 2Kent State Univeristy, Kent, OH, United States — 3Friedrich-Schiller Universität Jena, Jena, Germany — 4New York University Shanghai, Shanghai, China
A modified approach for simulating nonadiabatic dynamics based on the Nakajima-Zwanzig generalized quantum master equation (GQME) is presented. Unlike the most common GQME-based approaches, the modified approach (M-GQME) does not require casting the overall Hamiltonian in a (not uniquely defined) system-bath form, which is neither natural nor convenient in the case of the molecular Hamiltonian that governs the nonadiabatic dynamics. Within the M-GQME framework, the effect of the degrees of freedom of the environment on the time evolution of the reduced density operator is fully captured by a memory kernel superoperator. In the presented numerical implementation, the memory kernel is calculated employing the Ehrenfest mean-field method. The modified approach is demonstrated on a benchmark spin-boson model and shown to lead to significantly more accurate results than a direct application of the Ehrenfest method while being computationally more robust than other GQME-based approaches.