Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules

The Journal of Chemical Physics
P Umari, S Fabris

Abstract

The quasi-particle energy levels of the Zn-Phthalocyanine (ZnPc) molecule calculated with the GW approximation are shown to depend sensitively on the explicit description of the metal-center semicore states. We find that the calculated GW energy levels are in good agreement with the measured experimental photoemission spectra only when explicitly including the Zn 3s and 3p semicore states in the valence. The main origin of this effect is traced back to the exchange term in the self-energy GW approximation. Based on this finding, we propose a simplified approach for correcting GW calculations of metal phthalocyanine molecules that avoids the time-consuming explicit treatment of the metal semicore states. Our method allows for speeding up the calculations without compromising the accuracy of the computed spectra.

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Citations

Apr 5, 2014·The Journal of Chemical Physics·Jiawei XianP Umari
Jul 5, 2013·The Journal of Chemical Physics·P UmariStefano Baroni
Feb 12, 2014·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·C FaberX Blase
Jun 23, 2016·Journal of Chemical Theory and Computation·Peter ScherpelzGiulia Galli
Aug 12, 2016·Physical Chemistry Chemical Physics : PCCP·G RossiM Pedio
Apr 8, 2017·Journal of Chemical Theory and Computation·Linda HungSerdar Öğüt
Sep 28, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Oliviero AndreussiStefano Baroni
Oct 30, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Georgy SamsonidzeBoris Kozinsky
Oct 25, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·P GiannozziS Baroni
May 8, 2021·The Journal of Physical Chemistry. a·Qunfei ZhouPierre Darancet

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