Error estimate of the u-series method for molecular dynamics simulations

MaRDI QIDQ6435908zbMATH OpenFDO

Authors Jiuyang Liang, Zhenli Xu, Qi Zhou

Publication date 9 May 2023

Mathematics Subject Classification ID

Analysis of algorithms (68W40) Fourier and Fourier-Stieltjes transforms and other transforms of Fourier type (42A38) Rate of convergence, degree of approximation (41A25) Computational molecular dynamics in statistical mechanics (82M37)

Abstract: This paper provides an error estimate for the u-series decomposition of the Coulomb interaction in molecular dynamics simulations. We show that the number of truncated Gaussians $M$ in the u-series and the base of interpolation nodes $b$ in the bilateral serial approximation are two key parameters for the algorithm accuracy, and that the errors converge as $mathcalO(b^{-M})$ for the energy and $mathcalO(b^{-3M})$ for the force. Error bounds due to numerical quadrature and cutoff in both the electrostatic energy and forces are obtained. Closed-form formulae are also provided, which are useful in the parameter setup for simulations under a given accuracy. The results are verified by analyzing the errors of two practical systems.

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