Wannier90 as a community code: new features and applications.
J Phys Condens Matter
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Pizzi, G., Vitale, V., Arita, R., Blügel, S., Freimuth, F., Géranton, G., Gibertini, M., et al. (2020). Wannier90 as a community code: new features and applications.. J Phys Condens Matter https://doi.org/10.1088/1361-648X/ab51ff
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 electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.
Paper, Computational and experimental methods, Wannier functions, band structure interpolation, local orbitals, real-space methods, electronic structure, Wannier orbitals, density-functional theory
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (NCCR MARVEL)
H2020 European Research Council (Centre of Excellence E-CAM (grant no. 676531))
Thomas Young Centre (TYC-101)
cmab51ff, ab51ff, jpcm-114705.r1
External DOI: https://doi.org/10.1088/1361-648X/ab51ff
This record's URL: https://www.repository.cam.ac.uk/handle/1810/301189
Attribution 3.0 Unported (CC BY 3.0)
Licence URL: https://creativecommons.org/licenses/by/3.0/