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/
Category Archives: Uncategorized
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.
ML predictions of core-level binding energies of carbon-based materials
Check out our latest work on machine learning models for computational predictions of core-electron binding energies of carbon-based materials: Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining DFT and GW (arXiv:2112.06551)
Welcome Ekin!
After a long time working remotely, Ekin finally comes to the office today, welcome!
TUD Young Investigator
D. Golze received the TUD Young Investigator status.
Welcome new members!
Levi joined us as a visiting PhD student from Aalto University, Qing-Long as a PhD student and Ramón as a Postdoc, welcome all!
Hello World!
Our group officially started at TU Dresden on June 1, 2021.