Title
Fast updating multipole Coulombic potential calculation
Department/School
Mathematics
Date
1-1-2020
Document Type
Article
Abstract
We present a numerical method to efficiently and accurately recompute the Coulomb potential of a large ensemble of charged particles after a subset of the particles undergoes a change of position. Errors are bounded even after a large number of such shifts, making it practical for use in Monte Carlo Markov chain methods in molecular dynamics, computational astrophysics, computational chemistry, and other applications. The method uses truncated multipole expansions of the potential energy functional and a tree decomposition of the computational domain to reduce the computational complexity. Computational costs scale logarithmically in the size of the problem. Scaling, accuracy, and efficiency are confirmed with numerical experiments. The new method outperforms a direct calculation for moderate problem sizes.
Published in
SIAM Journal on Scientific Computing
Citation/Other Information
Höft, T. A., & Alpert, B. K. (2017). Fast updating multipole Coulombic potential calculation. SIAM Journal of Scientific Computing 39(3), https://doi.org/10.1137/16M1096189.