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Molecular dynamics with electronic transitions
1990
Journal of Chemical Physics
A method is proposed for carrying out molecular dynamics simulations of processes that involve electronic transitions. The time dependent electronic Schrodinger equation is solved self-consistently with the classical mechanical equations of motion of the atoms. At each integration time step a decision is made whether to switch electronic states, according to probabilistic "fewest switches" algorithm. If a switch occurs, the component of velocity in the direction of the nonadiabatic coupling
doi:10.1063/1.459170
fatcat:djjrbn2nffchliztz443r2xlbu