Computation of Correlation Functions and Wave Function Projections in the Context of Quantum Trajectory Dynamics

Author(s)

Sophya Garashchuk, University of South Carolina--ColumbiaFollow

Document Type

Article

Subject Area(s)

Chemistry

Abstract

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 phase and amplitude near each trajectory similar to expansions used in semiclassical methods. Computation of the quantities of interest in this procedure is linear with respect to the number of trajectories. The introduced approximations are consistent with approximate quantum potential dynamics method. The projection technique is applied to model chemical systems and to the H+H₂ exchange reaction in three dimensions.

Digital Object Identifier (DOI)

https://doi.org/10.1063/1.2717931

Publication Info

Published in Journal of Chemical Physics, Volume 126, Issue 15, 2007, pages 154104-.

Rights

© Journal of Chemical Physics 2007, American Institute of Physics.

APA Citation

Garashchuk, S. (2007). Computation of Correlation Functions and Wave Function Projections in the Context of Quantum Trajectory Dynamics. Journal of Chemical Physics, 126(15), 154104. https://doi.org/10.1063/1.2717931