diff --git a/README.md b/README.md index a204605..f7202e2 100644 --- a/README.md +++ b/README.md @@ -6,8 +6,9 @@ [![PyPI](https://img.shields.io/pypi/v/pydft?color=green)](https://pypi.org/project/pytessel/) [![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0) -Python based Density Functional Theory code for educational purposes. The -documentation of PyDFT can be found [here](https://ifilot.pages.tue.nl/pydft/). +> [!NOTE] +> Python based Density Functional Theory code for educational purposes. The +> documentation of PyDFT can be found [here](https://pydft.imc-tue.nl/). ## Purpose @@ -17,9 +18,34 @@ exchange-correlation functionals. The purpose of PyDFT is mainly to serve as an educational tool to explain the inner workings of a DFT calculation. This program is not intended for professional calculations. It is not particularly fast nor offers a lot of features that more mature open-source of commercial -packages offer. It does offer a unique insight into a working code and a +packages offer. It **does** offer a unique insight into a working code and a considerable effort was made in documenting everything. +## Features + +### Numerical integration using Becke grids + +Electron-electron interaction terms (both classical as well as +exchange-correlation) are performed by means of extensive numerical integration +schemes performed over so-called Becke grids. Utilizing these grids, molecular +integrals are decomposed into series of weighted atomic integrals. + +![Becke grids](img/becke-grid.png) + +### Molecular orbital visualization + +PyDFT can be readily used alongside [matplotlib](https://matplotlib.org/stable/) +to make figures of molecular orbitals or density fields. + +![Molecular orbitals of CO](img/mo_co.png) + +### Extensive output + +Internal matrices, e.g. overlap or Hamiltonian matrix, are exposed to the user +and can be readily visualized using specific matrix visualization routines. + +![Matrices](img/matrices.png) + ## Installation This code depends on a few other packages. To install this code and its diff --git a/img/becke-grid.png b/img/becke-grid.png new file mode 100644 index 0000000..8f3df0d Binary files /dev/null and b/img/becke-grid.png differ diff --git a/img/matrices.png b/img/matrices.png new file mode 100644 index 0000000..265d9db Binary files /dev/null and b/img/matrices.png differ diff --git a/img/mo_co.png b/img/mo_co.png new file mode 100644 index 0000000..86d3d23 Binary files /dev/null and b/img/mo_co.png differ