Accuracy Studies of a Parallel Algorithm for Solving the Hydrodynamic Formulation of the Time-dependent Schrödinger Equation

Document Type

Article

Publication Date

9-13-2002

Publication Title

Journal of Molecular Structure: THEOCHEM

Abstract

This work examines the accuracy of a parallel moving least squares algorithm for solving the governing equations of the hydrodynamic formulation of quantum mechanics. The algorithm solves the associated linear least squares problems using either normal equations or QR factorization. The accuracy of the algorithm is studied for both the free particle and the harmonic oscillator, and the results of a series of experiments designed to determine the spatial and temporal dependence of the accuracies are presented. In closing, a few qualitative observations concerning the performance of the algorithm are offered for consideration.

Comments

This work was partially supported by the National Science Foundation Grants NSF ITR/ACS Award #ACI0081303 and Award #EEC-9730381.

Original Citation

Brook, G., Oppenheimer, P., Weatherford, C. A., Banicescu, I., and Zhu, J. (2002). Accuracy Studies of a Parallel Algorithm for Solving the Hydrodynamic Formulation of the Time-dependent Schrödinger Equation. Journal of Molecular Structure: THEOCHEM, 592(1-3), 69 -77, doi: 10.1016/S0166-1280(02)00228-2.

DOI

10.1016/S0166-1280(02)00228-2

Volume

592

Issue

1-3

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