Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics
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.
Cite
@article{arxiv.2307.11535,
title = {Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics},
author = {Evaristo Villaseco Arribas and Patricia Vindel-Zandbergen and Saswata Roy and Neepa T. Maitra},
journal= {arXiv preprint arXiv:2307.11535},
year = {2023}
}