feos-dft 0.9.2

Generic classical DFT implementations for the `feos` project.
Documentation

FeOs-DFT

crate documentation

Generic classical density functional theory (DFT) implementations for the feos project.

The crate makes use of efficient numerical methods to calculate density profiles in inhomogeneous systems. Highlights include:

  • Fast calculation of convolution integrals in cartesian (1D, 2D and 3D), polar, cylindrical, and spherical coordinate systems using FFT and related algorithms.
  • Automatic calculation of partial derivatives of Helmholtz energy densities (including temperature derivatives) using automatic differentiation with generalized (hyper-) dual numbers.
  • Modeling of heterosegmented molecules, including branched molecules.
  • Functionalities for calculating surface tensions, adsorption isotherms, pair correlation functions, and solvation free energies.