Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics

Phys Rev E Stat Nonlin Soft Matter Phys. 2012 Jun;85(6 Pt 2):066701. doi: 10.1103/PhysRevE.85.066701. Epub 2012 Jun 4.

Abstract

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

MeSH terms

  • Algorithms*
  • Computer Simulation
  • Diffusion*
  • Models, Chemical*
  • Molecular Dynamics Simulation*
  • Viscosity*