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Internal Conversion and Intersystem Crossing with the Exact Factorization.
- Source :
-
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Aug 11; Vol. 16 (8), pp. 4833-4848. Date of Electronic Publication: 2020 Jul 30. - Publication Year :
- 2020
-
Abstract
- We present a detailed derivation of the generalized coupled-trajectory mixed quantum-classical (G-CT-MQC) algorithm based on the exact-factorization equations. The ultimate goal is to propose an algorithm that can be employed for molecular dynamics simulations of nonradiative phenomena, as the spin-allowed internal conversions and the spin-forbidden intersystem crossings. Internal conversions are nonadiabatic processes driven by the kinetic coupling between electronic states, whereas intersystem crossings are mediated by the spin-orbit coupling. In this paper, we discuss computational issues related to the suitable representation for electronic dynamics and the different natures of kinetic and spin-orbit coupling. Numerical studies on model systems allow us to test the performance of the G-CT-MQC algorithm in different situations.
Details
- Language :
- English
- ISSN :
- 1549-9626
- Volume :
- 16
- Issue :
- 8
- Database :
- MEDLINE
- Journal :
- Journal of chemical theory and computation
- Publication Type :
- Academic Journal
- Accession number :
- 32633509
- Full Text :
- https://doi.org/10.1021/acs.jctc.0c00493