Using piecewise polynomials for faster potential function evaluation. (English) Zbl 1182.65018

Summary: 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.


65D05 Numerical interpolation
65C05 Monte Carlo methods
82B80 Numerical methods in equilibrium statistical mechanics (MSC2010)
Full Text: DOI


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