Generic classical DFT implementations for the feos project.
The crate makes use of efficient numerical methods to calculate density profiles in inhomogeneous systems. Highlights include:
- Fast calculationof 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.
As an example and for testing purposes different versions of fundamental measure theory for hard-sphere systems are included. Implementations for more sophisticated models can be found in the feos repository.
Add this to your Cargo.toml
[dependencies]
feos-dft = "0.2"