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% 1) latex aipsamp |
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\begin{document} |
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\preprint{AIP/123-QED} |
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\title[Efficient electrostatics for condensed-phase multipoles] |
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{Real space alternatives to the Ewald |
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Sum. II. performance in condensed phase simulations} |
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\author{Madan Lamichhane} |
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\affiliation{Department of Physics, University |
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of Notre Dame, Notre Dame, IN 46556} |
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\author{Kathie E. Newman} |
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\affiliation{Department of Physics, University |
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of Notre Dame, Notre Dame, IN 46556} |
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\author{J. Daniel Gezelter} |
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\email{gezelter@nd.edu.} |
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\affiliation{Department of Chemistry and Biochemistry, University |
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of Notre Dame, Notre Dame, IN 46556} |
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\date{\today}% It is always \today, today, |
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% but any date may be explicitly specified |
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\begin{abstract} |
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We have extended the original damped-shifted force (DSF) |
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electrostatic kernel and have been able to derive two new |
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electrostatic potentials for higher-order multipoles that are based |
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on truncated Taylor expansions around the cutoff radius. For |
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multipole-multipole interactions, we find that each of the distinct |
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orientational contributions has a separate radial function to ensure |
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that the overall forces and torques vanish at the cutoff radius. In |
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this paper, we present energy, force, and torque expressions for the |
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new models, and compare these real-space interaction models to exact |
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results for ordered arrays of multipoles. |
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\end{abstract} |
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\pacs{Valid PACS appear here}% PACS, the Physics and Astronomy |
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\maketitle |
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\section{Introduction} |
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\newpage |
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\bibliography{multipole} |
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\end{document} |
