Large-Scale Theoretical Spectroscopy

About us

We are a junior group at TU Dresden hosted at the Chair of Theoretical Chemistry. Read more.

Codes we contribute to

Our group contributes to the development of FHI-aims and CP2K. Read more.

Emmy-Noether program

The junior group is mainly funded by the Emmy-Noether of the German Research Foundation. Read more.


Our XPS prediction model combining DFT+GW+ML is now out in Chemistry of Materials

Check out our paper at https://pubs.acs.org/doi/10.1021/acs.chemmater.1c04279. For the brave, try our XPS prediction server at http://nanocarbon.fi/xps to obtain a prediction of carbon-based materials within seconds. A short story is also available here: https://miguelcaro.org/wp/2022/07/13/automated-x-ray-photoelectron-spectroscopy-xps-prediction-for-carbon-based-materials-combining-dft-gw-and-machine-learning/

PhD position available

We are looking for a PhD student, who is interested in code development; more precisely in the development of low-scaling electronic structure methods. The application deadline is May 31, 2022. More information on the position and instructions how to apply can be found here.

Publication on computation of molecular XAS spectra from BSE@GW

Check out our paper in JCTC “All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies”, where we showed that absolute core-level transition energies from BSE@GW are in excellent agreement with experiment, with a mean average error of only 0.63 eV.