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.
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)
After a long time working remotely, Ekin finally comes to the office today, welcome!