Large-Scale Theoretical Spectroscopy
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.
The junior group is mainly funded by the Emmy-Noether of the German Research Foundation. Read more.
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/
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.
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.