InverseStatMech.jl

Efficient inverse statistical mechanical algorithms to generate effective potentials or configurations from pair correlation functions or structure factors.

Package Features

• Solves Ornstein-Zernike equations to find approximate potentials for given target g_2(r) and S(k), supports the following closures:
  • Potential of mean force
  • Mean field approximation
  • Hypernetted chain
  • Percus-Yevick
• Torquato-Wang algorithm (Torquato and Wang, PRE 2020) to find optimized parametrized potentials given target g_2(r) and S(k)
• Iterative Boltzmann Inversion (Soper, Chem. Phys. 1996) to find optimimzed binned potentials given target g_2(r)
• Reverse Monte-Carlo algorithm (McGreevy, J. Phys. Cond. Matter 2001) to find configuration that match target g_2(r)
• More to come!

Documentation

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