Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level-Reference-Cited by-同舟云学术

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

Published:2016-09-28 Issue:10 Volume:12 Page:4793-4805
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gillet Natacha¹,Berstis Laura²,Wu Xiaojing³,Gajdos Fruzsina⁴,Heck Alexander¹,de la Lande Aurélien³,Blumberger Jochen⁴,Elstner Marcus¹

Affiliation:

1. Institute of Physical Chemistry, Karlsruhe Institute of Technology, Kaiserstrasse 12, 76131 Karlsruhe, Germany

2. National Bioenergy Center, National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States

3. Laboratoire de Chimie-Physique, Université Paris Sud, CNRS, Université Paris Saclay, Campus d’Orsay. 15, avenue Jean Perrin, 91405 Cedex Orsay, France

4. Department of Physics and Astronomy, University College London, Gower Street, London WCIE 6BT, United Kingdom

Funder

Alexander von Humboldt-Stiftung

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00564

Reference112 articles.

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2. Approximately diabatic states from block diagonalization of the electronic Hamiltonian