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

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [3];  [4];  [5];  [6];  [7];  [2];  [4]
  1. Center for Combustion Energy, Tsinghua University, Beijing 100084, P. R. China; School of Aerospace Engineering, Tsinghua University, Beijing 100084, P. R. China; OSTI
  2. Nantes Université, CNRS, CEISAM UMR 6230, Nantes F-44000, France
  3. Center for Combustion Energy, Tsinghua University, Beijing 100084, P. R. China
  4. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
  5. Nantes Université, CNRS, CEISAM UMR 6230, Nantes F-44000, France; 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. Center for Combustion Energy, Tsinghua University, Beijing 100084, P. R. China; 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
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0015997
OSTI ID:
2420443
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 19 Vol. 19; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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