Internal Conversion and Intersystem Crossing with the Exact Factorization.
Francesco TalottaSabine MorissetNathalie RougeauDavid LauvergnatFederica AgostiniPublished in: Journal of chemical theory and computation (2020)
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.
Keyphrases
- room temperature
- density functional theory
- molecular dynamics
- molecular dynamics simulations
- machine learning
- deep learning
- ionic liquid
- single molecule
- computed tomography
- image quality
- neural network
- contrast enhanced
- dual energy
- transition metal
- molecular docking
- magnetic resonance
- magnetic resonance imaging
- case control