Approximate DFT-based methods for generating diabatic states and calculating electronic couplings: models of two and more states-Reference-Cited by-同舟云学术

Approximate DFT-based methods for generating diabatic states and calculating electronic couplings: models of two and more states

Published:2018 Issue:4 Volume:20 Page:2571-2584
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yang Chou-Hsun¹²³⁴⁵^ORCID,Yam ChiYung¹²³^ORCID,Wang Haobin¹²³⁴⁵^ORCID

Affiliation:

1. Beijing Computational Science Research Center

2. Beijing 100193

3. China

4. Department of Chemistry

5. University of Colorado Denver

Abstract

Four types of density functional theory (DFT)-based approaches are assessed in this work for the approximate construction of diabatic states and evaluation of the electronic couplings between these states.

Funder

National Science Foundation

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP06660K

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