Skip to content

Features

This page summarizes the features of pyOZ already implemented and available in the program and also know issues. For more details check the theory and documentation (links to be added when the respective text will be written).

  • general features
    • bulk calculations for simple atomic/ionic systems (no atomic details in molecules and molecular ions) on McMillan-Mayer level
    • simple iteration scheme (direct Picard iteration)
    • improved iteration scheme (Newton-Raphson/conjugate gradients) – please note that the convergence is heavily dependent on the quality of the respective operator and its adjoint; moreover, particularly in the beginning of the calculation where the linear approximation is not very appropriate this solver may fail to converge and the simple Picard iteration is then used instead for the particular cycle
    • graphics output using Matplotlib
  • supported closure relations
    • Hypernetted Chain (HNC)
    • Percus-Yevick (PY)
  • supported interatomic potentials
    • hard spheres potential
    • Coulomb potential (used together with Ng-renormalization)
    • charge-induced dipole interaction
    • Lennard-Jones potential with σ and ε
    • potential of mean force from external file
  • supported thermodynamic properties
    • osmotic coefficient
    • isothermal compressibility
    • excess chemical potential
    • Kirkwood-Buff factor
  • output
    • pair correlation functions g(r)
    • direct correlation functions c(r)
    • partial structure factors S(k)
    • pair potentials U(r)
    • total interaction potential – U(r) + indirect correlation function

Wishlist for the future… You think something important is missing? Let me know!

  • general features
    • site-site OZ (atomic details for molecules and molecular ions, Born-Oppenheimer level calculations
    • surface calculations
    • improved handling of Fourier transformation
    • GUI
  • closure relations
    • Mean spherical approximation (MSA)
    • Hirata-Kovalenko (HK)
  • interatomic potentials
    • Buckingham potential
    • dispersion interaction
    • Gaussian spheres potential
  • thermodynamic properties
    • evaluation of properties in real and Fourier space, consistency check
    • … many :)