FeOs-DFT

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.

Installation

Add this to your Cargo.toml

[dependencies]
feos-dft = "0.5"