Dresden 2020 – scientific programme

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DS: Fachverband Dünne Schichten

DS 5: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions I (joint session O/CPP/DS/HL)

DS 5.7: Talk

Monday, March 16, 2020, 12:15–12:30, GER 38

Large-scale benchmark of exchange-correlation functionals for the determination of electronic band gaps of solids — •Pedro Borlido¹, Thorsten Aull², Ahmad Huran², Fabien Tran³, Miguel Marques², and Silvana Botti¹ — ¹Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany — ²Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany — ³Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

We compile a large dataset designed for the efficient benchmarking of exchange-correlation functionals for the calculation of electronic band gaps.The dataset comprises information on the experimental structures and band gaps of 472 non-magnetic materials, and includes a diverse group of covalent-, ionic-, and van der Waals-bonded solids.

We used it to benchmark a set of 30 functionals sampling the entirety of Jacob's Ladder. This includes well established functionals such as PBE, mBJ and HSE06, as well as several other less known functionals.

The comparison of experimental and theoretical band gaps shows that mBJ is at the moment the best available density functional, closely followed by HSE06. Other functionals such as HLE16, HLE17, AK13 and TASK also show overall good performance.