High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics-Reference-Cited by-同舟云学术

High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics

Published:2021 Issue:44 Volume:23 Page:24962-24983
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Guan Yafu¹^ORCID,Xie Changjian²,Yarkony David R.¹^ORCID,Guo Hua³^ORCID

Affiliation:

1. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA

2. Institute of Modern Physics, Northwest University, Xi’an, Shaanxi 710069, China

3. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico, 87131, USA

Abstract

This Perspective discusses recent advances in constructing high fidelity diabatic potential energy matrices for nonadiabatic systems and the associated quantum dynamics.

Funder

National Natural Science Foundation of China

National Science Foundation

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03008F

Reference226 articles.

1. Zur Quantentheorie der Molekeln