Regensburg 2019 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 8: Transport and theory of electronic structure
HL 8.10: Talk
Monday, April 1, 2019, 17:15–17:30, H33
Robust automatic Wannierisation — •Giovanni Pizzi1, Valerio Vitale2,3, Antimo Marrazzo1, Nicola Marzari1, Jonathan R. Yates4, and Arash A. Mostofi3 — 1NCCR MARVEL and EPFL, CH — 2Cavendish Laboratory, University of Cambridge, UK — 3Department of Materials and Physics and Thomas Young Centre, Imperial College London, UK — 4Department of Materials, University of Oxford, UK
In a recent work [1], the SCDM-k method has been successfully extended to obtain a set of localised Wannier functions in the case of entangled bands. The method relies on numerical parameters that need to be identified. Here, we first present the implementation of the method in Quantum ESPRESSO. Then, we provide a validation on ∼200 chemically different structures (including also lower-dimensional structures), discussing the robustness for the choice of the parameters with respect to the quality of the band interpolation and final spread of the localized orbitals. Thanks to this, we are able to provide a physical understanding of the parameters and present an automated protocol to select them, making use of the projectability of the states onto atomic-like orbitals. Finally, we present the implementation of this fully automated method into AiiDA workflows for Quantum ESPRESSO and Wannier90, that makes it possible to obtain automatically maximally-localised Wannier functions for any material without supervision.
[1] A. Damle, L. Lin, Disentanglement via entanglement: A unified method for Wannier localization, arXiv:1703.06958v1 (2017).