DPG Hacky Hour 2026

An exciting approach to electronic structure calculations

AKjDPG 1.4 - Thursday, March 12, 2026, 11:00–11:30, SCH/A101

This is a tutorial + talk session at DPG Dresden, where participants will understand how to perform different methods of DFT and beyond, using the exciting code. Please find a short abstract about the session here

You can find the repository with the notebooks and further instructions here.

After an initial introduction to the vast portfolio of the exciting package, in this session, participants would have the opportunity to learn more about performing calculations utilizing different theoretical methods. The session uses Jupyter notebook-style tutorials, designed to cover the following topics:

• 3-in-1: Calculating ground state properties using GGA, metaGGA and hybrid functionals -- recommended for beginners
• Calculation of excited-state properties using one-shot GW approximation
• Calculation of optical spectra using the Bethe-Salpeter equation
• Studying the optical response using RT-TDDFT
• Calculation of phonon modes using DFPT

We provide test cases based on an interesting wide-bandgap oxide, which also allows for an interesting comparison amongst the methods in the end. Depending on the notebook (/method) you choose to perform/investigate, the notebooks are basically divided into the following segments:

• Theoretical introduction: This section provides an overview of the method and its implementation, delving into parameters and usability notes.
• Input generation: Here, the user would utilize features from excitingtools: A Python-based tool developed and curated for exciting code.
• Simulation: In this section, we run the exciting code and generate results. Since this is a short tutorial session, we use a special mock-exciting software to fetch precomputed results from precalculated datasets. However, the functionality of this mock-exciting instance completely mimics the exciting package 
• Analysis: This step involves analysing the output files and visualising some physical quantities using another helpful python library: excitingscripts

After the conclusion of this pedagogical session, the participants would be equipped with knowledge of simulating and analysing electronic structural properties of systems of their choice using methods of interest implemented in the exciting code. As an extension to this session, we would also recommend checking out our upcoming workshop on excitations in solids in Berlin: HoW exciting! 2026, which also includes more exciting tutorial sessions with developers and expert users of the code.