Regensburg 2016 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 55: Frontiers of Electronic Structure Theory: Focus on Topology and Transport II
O 55.7: Vortrag
Mittwoch, 9. März 2016, 12:00–12:15, H24
Long-range corrected DFT meets GW: Vibrationally resolved photoelectron spectra from first principles — •Thomas Körzdörfer — Institut für Chemie, Universität Potsdam, D-14476 Potsdam
We introduce an entirely non-empirical and computationally efficient scheme to calculate highly reliable vibrationally resolved photoelectron spectra for molecules from first principles.[1] To this end, we combine non-empirically tuned long-range corrected hybrid functionals with non-self-consistent many-body perturbation theory in the G0W0 approximation and a Franck-Condon multi-mode analysis based on DFT-calculated frequencies. The vibrational analysis allows for a direct comparison of the GW-calculated spectra to gas-phase ultraviolet photoelectron measurements of neutral and anionic molecules, respectively. In addition, vertical IPs and EAs were benchmarked against other GW methods and basis-set extrapolated CCSD(T) results for a recently introduced test set of 24 molecules frequently used in organic electronics.[2] G0W0@LRC-DFT yields mean absolute errors on the order of 0.1 eV for IPs, EAs, and fundamental gaps, clearly outperforming commonly used G0W0 approaches as well as partially and fully self-consistent GW methods.
L. Gallandi and T. Körzdörfer, JCTC 11, 5391 (2015).
L. Gallandi, N. Marom, P. Rinke, and T. Körzdörfer, JCTC accepted for publication (2015).