Chemical Physics Letters, Vol.699, 125-131, 2018
Complex-valued derivative propagation method with approximate Bohmian trajectories: Application to electronic nonadiabatic dynamics
The coupled complex quantum Hamilton-Jacobi equations for electronic nonadiabatic transitions are approximately solved by propagating individual quantum trajectories in real space. Equations of motion are derived through use of the derivative propagation method for the complex actions and their spatial derivatives for wave packets moving on each of the coupled electronic potential surfaces. These equations for two surfaces are converted into the moving frame with the same grid point velocities. Excellent wave functions can be obtained by making use of the superposition principle even when nodes develop in wave packet scattering. (C) 2018 Elsevier B.V. All rights reserved.
Keywords:Complex quantum Hamilton-Jacobi equation;Derivative propagation method;Bohmian trajectory;Electronic nonadiabatic dynamics