Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics

• URL: http://arxiv.org/abs/2307.11535v1
• Date: Fri, 21 Jul 2023 12:30:30 GMT
• Title: Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics
• Authors: Evaristo Villaseco Arribas, Patricia Vindel-Zandbergen, Saswata Roy and Neepa T. Maitra
• Abstract summary: We develop mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at a given time.
• Score: 0.0
• License: http://creativecommons.org/publicdomain/zero/1.0/
• Abstract: The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at a given time, and analyze: (1) the use of coupled versus auxiliary trajectories in evaluating the electron-nuclear correlation terms, (2) the approximation of using these terms within surface-hopping and Ehrenfest frameworks, and (3) the relevance of the exact conditions of zero population transfer away from nonadiabatic coupling regions and total energy conservation. Dynamics through the three-state conical intersection in the uracil radical cation as well as polaritonic models in one dimension are studied.

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