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O: Fachverband Oberflächenphysik

O 13: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - II

O 13.3: Vortrag

Montag, 20. März 2017, 15:45–16:00, GER 38

Benchmark of GW approaches for the GW100 test set — •Patrick Rinke¹, Matthias Dauth², Fabio Caruso³, and Michiel van Setten⁴ — ¹COMP Centre of Excellence, Aalto University, Finland — ²University of Bayreuth, Germany — ³University of Oxford, England — ⁴Université Catholique de Louvain, Belgium

Many-body theory in the GW approach has become the method of choice for calculating charged excitations in solids. Now it is increasingly being applied to molecules, but fundamental questions regarding its modus operandi and its accuracy remain. To address both of these aspects, we present a comprehensive assessment of different GW methodologies for the recent GW100 test set [1] of molecular ionization energies [2]. We compare our GW calculations to coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for GW100. We find ionization energies of fully self-consistent GW and quasiparticle self-consistent GW in excellent agreement with CCSD(T), with discrepancies typically smaller than 0.3 eV and 0.2 eV, respectively. For partially self-consistent and perturbative GW the deviation from CCSD(T) is strongly dependent on the starting point. An optimal starting point is found by minimizing the deviation from the straight-line error [3], which concomitantly yields a systematic improvement of the ionization energies. [1] M. J. van Setten, P. Rinke, et al., J. Chem. Theory Comput. 11, 5665 (2015), [2] F. Caruso, M. Dauth, M. J. van Setten, and P. Rinke, J. Chem. Theory Comput. 12, 5076 (2016), [3] M. Dauth, F. Caruso, S. Kümmel, and P. Rinke, Phys. Rev. B 93, 121115(R) (2016).