Direct determination of two-body potentials from measured pair structures

Gergely Tóth, A. Baranyai

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We developed and tested a numerical scheme for solving a systematically discretized version of the Born-Green-Yvon equation. We collected histograms for the two-and three-body distribution functions from Monte Carlo simulations of the Leonard-Jones liquid. The discretized pair-potential were obtained by solving a set of linear equations where the number of unknowns was given by the number of bins of the pair-correlation function. Using this scheme we were able to recover the Lennard-Jones pair-potential of the simulations with good accuracy. We found that the technique is not very sensitive for the statistics of the correlation functions but requires small bin size. We applied the method for three-particle correlation functions calculated from Reverse Monte Carlo (RMC) simulations to test the performance of different possible RMC algorithms.

Original languageEnglish
Pages (from-to)3-9
Number of pages7
JournalJournal of Molecular Liquids
Volume85
Issue number1-2
Publication statusPublished - Apr 2000

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Bins
Lennard-Jones potential
simulation
linear equations
Linear equations
histograms
Distribution functions
distribution functions
Statistics
statistics
Liquids
liquids
Monte Carlo simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Direct determination of two-body potentials from measured pair structures. / Tóth, Gergely; Baranyai, A.

In: Journal of Molecular Liquids, Vol. 85, No. 1-2, 04.2000, p. 3-9.

Research output: Contribution to journalArticle

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