Implicit Finite-Size Effects in Computer Simulations

Details Implicit Finite-Size Effects in Computer Simulations Implicit Finite-Size Effects in Computer Simulations

1997-03-14

arxiv.org/abs/cond-mat/9703150v1

Physics

Condensed Matter

plain TeX, 14 pages + 16 postscript figures, to appear Z. Phys. B

Scientific paper

10.1007/s002570050386

The influence of periodic boundary conditions (implicit finite-size effects) on the anisotropy of pair correlations in computer simulations is studied for a dense classical fluid of pair-wise interacting krypton atoms near the triple point. Molecular dynamics simulation data for the pair distribution function of N-particle systems, as a function of radial distance, polar angle, and azimuthal angle are compared directly with corresponding theoretical predictions [L. R. Pratt and S. W. Haan, J. Chem. Phys. 74, 1864 (1981)]. For relatively small systems of N=60, 80, and 108 atoms, significant angular variation is observed, which is qualitatively, and in several cases quantitatively, well predicted by theory. Finite-size corrections to the spherically-averaged radial distribution function, however, are found to be comparable to random statistical errors for runs of 10^5 time steps.

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