Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation
Author:
Affiliation:
1. Department of Chemistry
2. University of Copenhagen
3. 2100 Copenhagen
4. Denmark
Abstract
The construction of open-system diabatic Hamiltonians relevant for the investigation of electron transfer processes is a computational challenge. Here all relevant parameters for Redfield propagations are extracted fromab initiocomputations.
Funder
Lundbeckfonden
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03297E
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