Singular value decomposition of the radial distribution function for hard sphere and square well potentials

PLoS One. 2013 Oct 15;8(10):e75792. doi: 10.1371/journal.pone.0075792. eCollection 2013.

Abstract

We compute the singular value decomposition of the radial distribution function g(r) for hard sphere, and square well solutions. We find that g(r) decomposes into a small set of basis vectors allowing for an extremely accurate representation at all interpolated densities and potential strengths. In addition, we find that the coefficient vectors describing the magnitude of each basis vector are well described by a low-order polynomial. We provide a program to calculate g(r) in this compact representation for the investigated parameter range.

Publication types

  • Research Support, N.I.H., Intramural

MeSH terms

  • Models, Theoretical*
  • Molecular Dynamics Simulation
  • Temperature
  • Water / chemistry

Substances

  • Water