Regensburg 2013 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 22: Focused Session: Frontiers of Electronic Structure Theory 2 (jointly with HL and O)
TT 22.7: Vortrag
Montag, 11. März 2013, 17:30–17:45, H36
A strategy for finding a reliable starting point for G0W0 demonstrated for molecules — •Thomas Körzdörfer1 and Noa Marom2 — 1Institut für Chemie, Universität Potsdam, D-14476 Potsdam — 2Center for Computational Materials, Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78712, USA
Many-body perturbation theory in the G0W0 approximation is an increasingly popular tool for calculating electron removal energies and fundamental gaps for molecules and solids. However, the predictive power of G0W0 for molecules is limited by its sensitivity to the density functional theory (DFT) starting point. In this contribution, the starting point dependence of G0W0 is demonstrated for several organic molecules. Analysis of the starting point dependence leads to the development of a non-empirical scheme that allows to find a consistent and reliable DFT starting point for G0W0 calculations by adapting the amount of Hartree-Fock-exchange in a hybrid DFT functional. The G0W0 spectra resulting from this consistent starting point (CSP) scheme [1] reliably predict experimental photoelectron spectra over the full energy range. This is demonstrated for a test set of various typical organic semiconductor molecules.
[1] T. Körzdörfer and Noa Marom, Phys. Rev. B Rapid Communications 86, 041110 (2012).