marykcoe / cdft_package Goto Github PK
View Code? Open in Web Editor NEWA python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an inhomogeneous one-component hard-sphere or truncated Lennard-Jones fluid in contact with a smooth planar surface, smooth solute or confined within a slit with smooth walls. These surfaces and solutes can be hard or feature attractions with the fluid. This package uses Fundamental Measure Theory and supports the Rosenfeld, White-Bear and White-Bear Mark II functionals.