4.8 Article

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

Journal

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 11, Issue 3, Pages 1135-1140

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b03749

Keywords

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Funding

  1. U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0015997]
  2. National Natural Science Foundation of China [51536002]
  3. Air Force Office of Scientific Research [FA9550-19-1-0219]

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Direct nonadiabatic dynamics is used to study processes involving multiple electronic states from small molecules to materials. Compared with dynamics with fitted analytical potential energy surfaces, direct dynamics is more user-friendly in that it obtains all needed energies, gradients, and nonadiabatic couplings (NACs) by electronic structure calculations. However, the NAC that is usually used does not conserve angular momentum or the center of mass in widely used mixed quantum-classical nonadiabatic dynamics algorithms, in particular, trajectory surface hopping, semiclassical Ehrenfest, and coherent switching with decay of mixing. We show that by using a projection operator to remove the translational and rotational components of the originally computed NAC, one can restore the conservation.

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