title: Non-adiabatic molecular dynamics with complex quantum trajectories. II. The adiabatic representation.
abstract: We present a complex quantum trajectory method for treating non-adiabatic dynamics. Each trajectory evolves classically on a single electronic surface but with complex position and momentum. The equations of motion are derived directly from the time-dependent Schrödinger equation, and the population exchange arises naturally from amplitude-transfer terms. In this paper the equations of motion are derived in the adiabatic representation to complement our work in the diabatic representation [N. Zamstein and D. J. Tannor, J. Chem. Phys. 137, 22A517 (2012)]. We apply our method to two benchmark models introduced by John Tully [J. Chem. Phys. 93, 1061 (1990)], and get very good agreement with converged quantum-mechanical calculations. Specifically, we show that decoherence (spatial separation of wavepackets on different surfaces) is already contained in the equations of motion and does not require ad hoc augmentation.
authors.affiliation: Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100, Israel.
authors.forename: Noa
authors.initials: N
authors.lastname: Zamstein
authors.forename: David J
authors.initials: DJ
authors.lastname: Tannor