Regensburg 2022 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 25: Poster 1

HL 25.44: Poster

Mittwoch, 7. September 2022, 18:00–20:00, P2

GW benchmarks — •Maryam Azizi, Matteo Giantomassi, and Xavier Gonze — Université Catholique de Louvain, Louvain-la-Neuve, Belgium

GW is presently the best available first-principles methodology for the prediction of electronic structure, including band gaps. However, dealing with GW calculations is always challenging, not simply due to unfavorable scaling with system size, or possible lack of symmetry, but also due to the large number of parameters of such calculations. As a consequence, systematic GW benchmarks for large sets of materials are much more limited than for density-functional theory.

In the present work, we pave the way beyond the study of Van Setten and coworkers, who examined 70 materials, however aiming to a limited target accuracy. Indeed we consider a convergence criterion of 0.02 eV in the GW band gap, more stringent than the 0.05 eV target of this previous study. Moreover, the latter relied on a plasmon-pole model, while the present analysis also focus on contour-deformation and analytic continuation methodologies which are computationally more expensive and theoretically better justified. Like Van Setten et al, we use ABINIT, and stay at the non-self-consistent G0W0 level. Besides, the parallel speedup and efficiency of the implementation have been investigated.

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