Abstract
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.
Highlights
Wannier90 is an open-source code for generating Wannier functions (WFs), in particular maximally-localised Wannier functions (MLWFs), and using them to compute advanced materials properties with high efficiency and accuracy
The overlap matrix elements Mm(kn,b) are the only quantities required to compute and minimise the spread functional, and generate MLWFs for either isolated or entangled bands. This is generally true when dealing with an isolated set of bands, but in the case of entangled bands a good initial guess for the subspaces Sk alleviates problems associated with falling into local minima of ΩI, and/ or obtaining MLWFs that cannot be chosen to be real-valued
As an example of the capabilities of the symmetry-adapted Wannier functions (SAWFs) and selectively-localised Wannier functions (SLWFs) + C approaches, we show how to construct atom-centred WFs that possess the local site symmetries in gallium arsenide (GaAs)
Summary
Wannier is an open-source code for generating Wannier functions (WFs), in particular maximally-localised Wannier functions (MLWFs), and using them to compute advanced materials properties with high efficiency and accuracy. Such a formalism is commonly applied, via the supercell approx imation, to non-periodic systems, typically used to treat point, line and planar defects in crystals, surfaces, amorphous solids, liquids and molecules
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