Wannier90 as a community code: new features and applications

Abstract

Abstract W annier90 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 W annier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in W annier90 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.

Affiliated Institutions

• University of California, Berkeley US
• Seoul National University KR
• University of Zurich CH
• University of Cambridge GB
• Sorbonne Université FR
• Beihang University CN
• Johannes Kepler University of Linz AT
• University of Geneva CH
• Thomas Young Centre GB
• Polish Academy of Sciences PL
• Material Physics Center ES
• University of Oxford GB
• École Polytechnique Fédérale de Lausanne CH
• Centre National de la Recherche Scientifique FR
• Ikerbasque ES
• University of the Basque Country ES
• RIKEN Center for Emergent Matter Science JP
• Korea Institute for Advanced Study KR
• ETH Zurich CH
• Imperial College London GB
• Johannes Gutenberg University Mainz DE
• Institut de minéralogie, de physique des matériaux et de cosmochimie FR
• Institute of High Pressure Physics PL
• Forschungszentrum Jülich DE
• The University of Tokyo JP
• Tohoku University JP
• Rutgers, The State University of New Jersey US

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