Dresden 2014 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 52: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale VI (O with HL/TT/MM)
MM 52.9: Talk
Thursday, April 3, 2014, 12:45–13:00, TRE Ma
Ultraviolet photo-emission spectroscopies from Koopmans- compliant functionals — •Ngoc Linh Nguyen1, Giovanni Borghi1, Andrea Ferretti2, Ismaila Dabo3, and Nicola Marzari1 — 1Theory and Simulations of Materials, École Polytechnique Fédérale de Lausanne, Station 12, 1015 Lausanne, Switzerland. — 2Centro S3, CNR-Istituto Nanoscienze, I-41125 Modena, Italy — 3Department of Materials Science and Engineering, The Pennsylvania State University, University Park, USA.
We study the photo-electron properties of organic photovoltaic molecules using Koopmans-compliant functionals [1] as well as the Perdew-Zunger self-interaction correction (PZ-SIC) [2] to density-functional theory. A simple method for simulating ultraviolet photo-emission spectra (UPS) of molecules has been implemented. It is based on a plane-wave approximation for the final states to account for the spectra intensities. Our calculations show that Koopmans-compliant functionals provide ionization potentials and electron affinities closely comparable with those obtained by many-body perturbation theory (GW). In addition, we find that UPS spectra computed imposing the Koopmans' condition on the PZ-SIC functional are in remarkable agreement with experimental results.
Refs: [1] I. Dabo, A. Ferretti, N. Poilvert, Y. Li, N. Marzari, and M. Cococcioni, Phys. Rev. B 82, 115121 (2010); [2] J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).