Multidimensional quantum trajectories: Applications of the derivative propagation method

Corey J. Trahan, Robert E. Wyatt, Bill Poirier

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Abstract

In a previous publication [J. Chem. Phys. 118, 9911 (2003)], the derivative propagation method (DPM) was introduced as a novel numerical scheme for solving the quantum hydrodynamic equations of motion (QHEM) and computing the time evolution of quantum mechanical wave packets. These equations are a set of coupled, nonlinear partial differential equations governing the time evolution of the real-valued functions C and S in the complex action, S- =C (r,t) +iS (r,t) Ψ, where ψ (r,t) =exp (S-). Past numerical solutions to the QHEM were obtained via ensemble trajectory propagation, where the required first- and second-order spatial derivatives were evaluated using fitting techniques such as moving least squares. In the DPM, however, equations of motion are developed for the derivatives themselves, and a truncated set of these are integrated along quantum trajectories concurrently with the original QHEM equations for C and S. Using the DPM quantum effects can be included at various orders of approximation; no spatial fitting is involved; there is no basis set expansion; and single, uncoupled quantum trajectories can be propagated (in parallel) rather than in correlated ensembles. In this study, the DPM is extended from previous one-dimensional (1D) results to calculate transmission probabilities for 2D and 3D wave packet evolution on coupled Eckart barrier/harmonic oscillator surfaces. In the 2D problem, the DPM results are compared to standard numerical integration of the time-dependent Schrödinger equation. Also in this study, the practicality of implementing the DPM for systems with many more degrees of freedom is discussed.

Original languageEnglish
Article number164104
JournalJournal of Chemical Physics
Volume122
Issue number16
DOIs
StatePublished - Apr 22 2005

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