Solvers for integral equations in liquid state physics¹

In this repository it will be find codes in different languages for

• Solving Ornstein-Zernike equation using:

  • Picard iteration method;
    • MATLAB
    • Python
    • C
  • Modified Direct Inversion in the Iterative Subspace (MDIIS) method.
    • MATLAB
    • Python
    • C

• Solving 1D Reference Interaction Site Model (1D-RISM) using the MDIIS method.

  • MATLAB
  • Python
  • C

Tecnical details

The Fourier transforms are computed according to [1]. For more details of how those methods works, one may check the references [2-4].

References

[1]: Numerical fourier transforms in one, two, and three dimensions for liquid state calculations

[2]: Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations

[3]: Thermodynamic consistency by a modified Perkus–Yevick theory using the Mittag-Leffler function

[4]: Solution of three-dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace

Footnotes

1. In development. ↩