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Using piecewise polynomials for faster potential function evaluation
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DOI：10.1016/j.jcp.2009.09.028.png)
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摘要
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In many molecular dynamics simulation software packages and hardware implementations, piecewise polynomials are used to represent and compute pairwise potential functions efficiently. In this paper, we present three modifications applicable to most interpolations to increase their accuracy. The increased accuracy reduces the amount of data that needs to be stored for each interaction potential, making such interpolations more suitable for architectures with limited memory and/or cache or hardware implementations. (C) 2009 Elsevier Inc. All rights reserved.
Keyword:
Molecular dynamics
Potential function
Piecewise polynomial interpolation
Horner scheme
Chebyshev polynomials
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3.8
论文数:
1.6W
被引数:
7.9W
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