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11 papers
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
Electronic structure of InAs and InSb surfaces: density functional theory and angle-resolved photoemission spectroscopy
Shuyang Yang, Niels B. M. Schröter, Sergej Schuwalow +10
The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, we study…
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin +19
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developm…
Wannier90 as a community code: new features and applications
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electron…
Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations
Dominik Gresch, QuanSheng Wu, Georg W. Winkler +3
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations a…
Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
Dominik Gresch, Gabriel Autès, Oleg V. Yazyev +4
The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently,…