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