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Physical Sciences and Mathematics Commons

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Chemistry

University of South Carolina

Faculty Publications

2007

Molecule-molecule reactions

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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 Apr 2007

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 …