feos-dft
| Crates.io | feos-dft |
| lib.rs | feos-dft |
| version | 0.7.0 |
| source | src |
| created_at | 2021-12-22 16:22:44.716135 |
| updated_at | 2024-05-21 05:54:14.327174 |
| description | Generic classical DFT implementations for the `feos` project. |
| homepage | https://github.com/feos-org |
| repository | https://github.com/feos-org/feos |
| max_upload_size | |
| id | 501749 |
| size | 354,301 |
Philipp Rehner (prehner)
documentation
README
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 = "0.7"