Prediction of Deep Core-Level Spectra of Large Systems with GW and Beyond
- TH Department Seminar
- Date: Mar 27, 2025
- Time: 02:00 PM (Local Time Germany)
- Speaker: Dr. Dorothea Golze
- Faculty of Chemistry and Food Chemistry, Technische Universität at Dresden, Germany
- Location: https://zoom.us/j/98208084325?pwd=bYMhQnabyAbdPTwbftZecpZbCFvLNL.1
- Room: Meeting ID: 982 0808 4325 | Passcode: 687319
- Host: TH Department
While the GW method is well-established for calculating valence photoemission spectra of solids and molecules [1], its application to deep core levels with excitation energies exceeding 100 eV is a more recent advancement. Core-level spectroscopy, which probes the local atomic environment without constraints on symmetry or periodicity, serves as a powerful technique for chemical analysis and materials characterization. We have demonstrated that GW yields accurate absolute and relative 1s core-level binding energies, with deviations of 0.3 eV and 0.2 eV from experimental values, respectively [2]. This talk covers our recent efforts to extend computations to: i) large systems and ii) shake-up satellites. For large systems, we focus on implementing low-scaling algorithms [3] combined with machine learning approaches [4]. For shake-up satellites, we explore the application of vertex corrections [5].
References
[1] D. Golze, M. Dvorak, and P. Rinke. Front. Chem., 7:377, 2019.
[2] D. Golze, L. Keller, and P. Rinke. J. Phys. Chem., 11:1840, 2020.
[3] R. L. Panadés-Barrueta and D. Golze. J. Chem. Theory Comput., 19:5450, 2023.
[4] D. Golze, M. Hirvensalo, P. Hernández-León, A. Aarva, J. Etula, T. Susi, P. Rinke, T. Laurila, and M. A. Caro. Chem. Mater., 34(14):6240, 2022.
[5] J. Kockläuner and D. Golze. J. Chem. Theory Comput., page 10.1021/acs.jctc.4c01754, 2025.