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The Journal of Chemical Physics
Article . 2017 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2017
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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The optimal particle-mesh interpolation basis

Authors: Han Wang; Jun Fang; Xingyu Gao;

The optimal particle-mesh interpolation basis

Abstract

The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal interpolation basis is derived by minimizing the estimated error of the fast Ewald method. The basis can be either general or model specific, depending on whether or not the charge correlation has been taken into account. By using the TIP3P water as an example system, we demonstrate that the general optimal basis is always more accurate than the B-spline basis in the investigated parameter range, while the computational cost is at most 5% more expensive. In some cases, the optimal basis is found to be two orders of magnitude more accurate. The model specific optimal basis further improves the accuracy of the general optimal basis, but requires more computational effort in the optimization, and may not be transferable to systems with different charge correlations. Therefore, the choice between the general and model specific optimal bases is a trade-off between the generality and the accuracy.

Keywords

Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, Computational Physics (physics.comp-ph), Physics - Computational Physics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
5
Average
Average
Average
Green
bronze