Internal conversion and intersystem crossing with the exact factorization.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00493
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… read more here.
Keywords: conversion intersystem; intersystem crossing; factorization; exact factorization ... See more keywords
Exact Factorization Adventures: A Promising Approach for Non-Bound States
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27134002
Abstract: Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides potentials… read more here.
Keywords: bound states; exact factorization; non bound; factorization adventures ... See more keywords