Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation

Author:

Zhao Xiaorui12ORCID,Merritt Isabella C. D.3ORCID,Lei Ruiqing1,Shu Yinan4ORCID,Jacquemin Denis35ORCID,Zhang Linyao6ORCID,Xu Xuefei17ORCID,Vacher Morgane3ORCID,Truhlar Donald G.4ORCID

Affiliation:

1. Center for Combustion Energy, Tsinghua University, Beijing 100084, P. R. China

2. School of Aerospace Engineering, Tsinghua University, Beijing 100084, P. R. China

3. Nantes Université, CNRS, CEISAM UMR 6230, Nantes F-44000, France

4. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

5. Institut Universitaire de France (IUF), Paris 75005, France

6. School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China

7. Department of Energy and Power Engineering, and Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing 100084, P. R. China

Funder

Université de Nantes

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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