Strategy for finding a reliable starting point for ${G}_{0}{W}_{0}$ demonstrated for molecules

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Strategy for finding a reliable starting point for $G_{0} W_{0}$ demonstrated for molecules

Thomas Körzdörfer and Noa Marom

Phys. Rev. B 86, 041110(R) – Published 27 July 2012

Abstract

Many-body perturbation theory in the $G_{0}$ $W_{0}$ approximation is an increasingly popular tool for calculating electron removal energies and fundamental gaps for molecules and solids. However, the predictive power of $G_{0}$ $W_{0}$ is limited by its sensitivity to the density functional theory (DFT) starting point. We introduce a nonempirical scheme, which allows us to find a reliable DFT starting point for $G_{0}$ $W_{0}$ calculations. This is achieved by adapting the amount of Hartree-Fock exchange in a hybrid DFT functional. The $G_{0}$ $W_{0}$ spectra resulting from this starting point reliably predict experimental photoelectron spectra for a test set of 13 typical organic semiconductor molecules.

Received 3 May 2012

DOI:https://doi.org/10.1103/PhysRevB.86.041110

Authors & Affiliations

Thomas Körzdörfer^1,* and Noa Marom^2,†

¹Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
²Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA

^*TKoerzdoerfer@gatech.edu
^†noa@ices.utexas.edu

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Issue

Vol. 86, Iss. 4 — 15 July 2012

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