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Full-Text Articles in Physical Sciences and Mathematics
Computation Of Correlation Functions And Wave Function Projections In The Context Of Quantum Trajectory Dynamics, Sophya Garashchuk
Computation Of Correlation Functions And Wave Function Projections In The Context Of Quantum Trajectory Dynamics, Sophya Garashchuk
Faculty Publications
The de Broglie-Bohm formulation of the Schrödinger equation implies conservation of the wave function probability density associated with each quantum trajectory in closed systems. This conservation property greatly simplifies numerical implementations of the quantum trajectory dynamics and increases its accuracy. The reconstruction of a wave function, however, becomes expensive or inaccurate as it requires fitting or interpolation procedures. In this paper we present a method of computing wave packet correlation functions and wave function projections, which typically contain all the desired information about dynamics, without the full knowledge of the wave function by making quadratic expansions of the wave function …
Semiclassical Nonadiabatic Dynamics Based On Quantum Trajectories For The O(3P,1D)+H2 System, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz
Semiclassical Nonadiabatic Dynamics Based On Quantum Trajectories For The O(3P,1D)+H2 System, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz
Faculty Publications
The O(3P,1D)+H2→OH+H reaction is studied using trajectory dynamics within the approximate quantum potential approach. Calculations of the wave-packet reaction probabilities are performed for four coupled electronic states for total angular momentum J = 0 using a mixed coordinate/polar representation of the wave function. Semiclassical dynamics is based on a single set of trajectories evolving on an effective potential-energy surface and in the presence of the approximate quantum potential. Population functions associated with each trajectory are computed for each electronic state. The effective surface is a linear combination of the electronic states with the contributions …