Document Type
Article
Abstract
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.
Digital Object Identifier (DOI)
https://doi.org/10.1103/PhysRevA.71.032511
Publication Info
Physical Review A, Volume 71, 2005, pages 032511-.
© 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. https://doi.org/10.1103/PhysRevA.71.032511
Rights
© Physical Review A 2005, American Physical Society.