An exciting approach to electronic structure theory

Resources: abstract, webpage, github page

Cloning this repository

In your terminal, please type:

git clone https://github.com/exciting/dpg-2026-hacky-hour.git

Running the tutorials

These hands-on tutorials are designed to provide an overview of different methods implemented in the exciting code and how they can be used. Due to time contraints, we do not perform the actual simulations but rather fetch results from precomputed datasets, published on NOMAD. However, it must be noted that the commands remain mostly the same for actual exciting runs, we just refer to a 'mock' exciting-program instead of calling the actual program. It still downloads results in the exact same way as you would obtain with the actual program.

In our experience, each of the tutorials takes about 15-20 minutes to complete. We therefore recommend you to focus on one notebook of your choice and check the other ones at a later point. You have the opportunity to choose a notebook based on the following methods:

1. 3-in-1: Calculating ground state properties using GGA, metaGGA and hybrid functionals -- recommended for beginners
2. Calculation of excited-state properties using the G₀W₀ approximation
3. Calculation of optical spectra using the Bethe-Salpeter equation
4. Studying the optical response using RT-TDDFT
5. Calculation of phonon modes using density-functional perturbation theory

Installation using python venv

Make sure you use a Python version >= 3.12.

Afterwards, in the folder where this README file is, type:

python -m venv DPG_env
source DPG_env/bin/activate

pip install excitingscripts jupyter

jupyter notebook

Installation using uv

If you don't have it installed, you can download and install uv by following the instructions here:

https://docs.astral.sh/uv/
Afterwards, in the folder where this README file is, type:

uv venv -p 3.12

uv pip install excitingscripts jupyter

uv run jupyter notebook

Installation using conda

If you don't have it installed, you can download and install conda by following the instructions here:

https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html
Afterwards, in the folder where this README file is, type:

conda create -n DPG_env python=3.12
conda activate DPG_env

pip install excitingscripts jupyter

jupyter notebook