Document Type
Article
Date of Original Version
8-15-2000
Department
Chemistry
Abstract
In the present paper we explore the use of generalized Gaussian quadrature methods in the context of equilibrium path integral applications. Using moment techniques, we devise a compact, self-adaptive approach for use in conjunction with selected classes of interaction potentials. We demonstrate that, when applicable, the resulting approach reduces appreciably the number of potential energy evaluations required in equilibrium path integral simulations.
Citation/Publisher Attribution
Sabo, D., Doll, J. D., & Freeman, D. L. (2000). Self-Adaptive Quadrature and Numerical Path Integration. Journal of Chemical Physics, 113(7), 2522-2529. doi: 10.1063/1.1305743
Available at: http://dx.doi.org/10.1063/1.1305743
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Terms of Use
All rights reserved under copyright.
Publisher Statement
© 2000 American Institute of Physics.