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.


Two new papers about GW and BSE@GW method development published in JCTC

We just published a paper about “Benchmark of GW Methods for Core-Level Binding Energies” https://pubs.acs.org/doi/10.1021/acs.jctc.2c00617 and another one about “Combining Renormalized Singles GW Methods with the Betheā€“Salpeter Equation for Accurate Neutral Excitation Energies” https://pubs.acs.org/doi/10.1021/acs.jctc.2c00686 with our collaborators from Duke University (USA).

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.