Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD Package

We present mixed quantum-classical approaches based on the exact factorization framework. The electron–nuclear correlation term in the exact factorization enables us to deal with quantum coherences by accounting for electronic and nuclear nonadiabatic couplings effectively within classical nuclei ap...

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Bibliographic Details
Published in:Topics in current chemistry (2016) 2022-02, Vol.380 (1), p.8-8, Article 8
Main Authors: Kim, Tae In, Ha, Jong-Kwon, Min, Seung Kyu
Format: Article
Language:English
Subjects:
Algorithms
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Electrons
Life Sciences
Materials Science
Molecular Dynamics Simulation
Molecular Medicine
New Horizon in Computational Chemistry Software
Physics
Quantum Theory
Review
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Summary:We present mixed quantum-classical approaches based on the exact factorization framework. The electron–nuclear correlation term in the exact factorization enables us to deal with quantum coherences by accounting for electronic and nuclear nonadiabatic couplings effectively within classical nuclei approximation. We compare coupled- and independent-trajectory approximations with each other to understand algorithms in description of the bifurcation of nuclear wave packets and the correct spatial distribution of electronic wave functions along with nuclear trajectories. Finally, we show numerical results for comparisons of coupled- and independent-trajectory approaches for the photoisomerization of a protonated Schiff base from excited state molecular dynamics (ESMD) simulations with the recently developed Python-based ESMD code, namely, the PyUNIxMD program.
ISSN:2365-0869
2364-8961
DOI:10.1007/s41061-021-00361-7