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Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation.
Zhao, Xiaorui; Merritt, Isabella C D; Lei, Ruiqing; Shu, Yinan; Jacquemin, Denis; Zhang, Linyao; Xu, Xuefei; Vacher, Morgane; Truhlar, Donald G.
Afiliación
  • Zhao X; Center for Combustion Energy, Tsinghua University, Beijing 100084, P. R. China.
  • Merritt ICD; School of Aerospace Engineering, Tsinghua University, Beijing 100084, P. R. China.
  • Lei R; Nantes Université, CNRS, CEISAM UMR 6230, Nantes F-44000, France.
  • Shu Y; Center for Combustion Energy, Tsinghua University, Beijing 100084, P. R. China.
  • Jacquemin D; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
  • Zhang L; Nantes Université, CNRS, CEISAM UMR 6230, Nantes F-44000, France.
  • Xu X; Institut Universitaire de France (IUF), Paris 75005, France.
  • Vacher M; School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China.
  • Truhlar DG; Center for Combustion Energy, Tsinghua University, Beijing 100084, P. R. China.
J Chem Theory Comput ; 19(19): 6577-6588, 2023 Oct 10.
Article en En | MEDLINE | ID: mdl-37772732
Trajectory surface hopping (TSH) is a widely used mixed quantum-classical dynamics method that is used to simulate molecular dynamics with multiple electronic states. In TSH, time-derivative coupling is employed to propagate the electronic coefficients and in that way to determine when the electronic state on which the nuclear trajectory is propagated switches. In this work, we discuss nonadiabatic TSH dynamics algorithms employing the curvature-driven approximation and overlap-based time derivative couplings, and we report test calculations on six photochemical reactions where we compare the results to one another and to calculations employing analytic nonadiabatic coupling vectors. We correct previous published results thanks to a bug found in the software. We also provide additional, more detailed studies of the time-derivative couplings. Our results show good agreement between curvature-driven algorithms and overlap-based algorithms.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2023 Tipo del documento: Article Pais de publicación: Estados Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2023 Tipo del documento: Article Pais de publicación: Estados Unidos