Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Shu, Yinan; Zhang, Linyao; Chen, Xiye; Sun, Shaozeng; Huang, Yudong; Truhlar, Donald G.

doi:10.1021/acs.jctc.1c01080

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Journal Article · 01 February 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c01080· OSTI ID:1977918

^[1]; ^[2]; Chen, Xiye ^[2]; ^[3]; Huang, Yudong ^[4]; ^[1]

Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China; School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China
School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China
School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China

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:: 1977918

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 3; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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