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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…
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…