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Full-Text Articles in Physics

Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya V. Garashchuk, V. A. Rassolov, G. C. Schatz Jan 2005

Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya V. Garashchuk, V. A. Rassolov, G. C. Schatz

Faculty Publications

Nonadiabaticeffects in quantum dynamics are described using a mixed polar/coordinate space representation of the wave function. The polar part evolves on dynamically determined potential surfaces that have diabatic and adiabatic potentials as limiting cases of weak localized and strong extended diabatic couplings. The coordinate space part, generalized to a matrix form, describes transitions between the surfaces. Choice of the effective potentials for the polar part and partitioning of the wave function enables one to represent the total wave function in terms of smooth components that can be accurately propagated semiclassically using the approximate quantum potential and small basis sets ...


Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk Jan 2005

Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk

Faculty Publications

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 ...