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Dynamics based on quantum trajectories with approximate quantum potential is generalized to nonadiabatic systems and its semiclassical properties are discussed. The formulation uses the mixed polar-coordinate space representation of a wave function. The polar part describes the overall time evolution of the wave-function components semiclassically using the single-surface approximate quantum potential. The coordinate part represents a complex“population” amplitude, which in case of localized coupling can be solved for quantum mechanically in an efficient manner. In the high-energy regime this is accomplished by using a small basis determined by the coupling between surfaces. An illustration is given for a typical curve-crossing problem. The energy-resolved probabilities obtained from the time evolution of two wave packets for a wide range of energies are in excellent agreement with exact results for energies above the threshold of the diabatic reaction, including the case of total nonadiabatic transition.

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© Physical Review A 2005, American Physical Society.

APA Citation

Rassolov, V., & Garashchuk, S. (2005). Semiclassical Nonadiabatic Dynamics with Quantum Trajectories. Physical Review A, 71, 032511.

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