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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., Comment: 26 pages, 8 figures

The aim of this paper is to develop the inverse scattering transform (IST) for multi-component generalisations of nonlocal reductions of the nonlinear Schrodinger (NLS) equation with PT-symmetry related to symmetric spaces. This includes: the spectral properties of the associated Lax operator, Jost function, the scattering matrix and the minimal set of scattering data, the fundamental analytic solutions. As main examples, we use the Manakov vector Schr\"odinger equation (related to A.III-symmetric spaces) and the multi-component NLS (MNLS) equations of Kullish-Sklyanin type (related to BD.I-symmetric spaces). Furthermore, the 1- and 2-soliton solutions are obtained by using an appropriate modification of the Zakharov-Shabat dressing method. It is shown, that the MNLS equations of these types allow both regular and singular soliton configurations. Finally, we present here different examples of 1- and 2-soliton solutions for both types of models, subject to different reductions., Comment: 20 pages, LaTeX, no figures

We show that an optimized projection functions method can automatically construct maximally localized Wannier functions even for bands with nontrivial topology. We demonstrate this method on a tight-binding model of a two-dimensional $\mathbb{Z}_2$ topological insulator, on a three-dimensional strong $\mathbb{Z}_2$ topological insulator, as well as on first-principles density functional theory calculated valence states of Bi$_2$Se$_3$. In all cases, the resulting Wannier functions contain large imaginary components and are more extended than those in the topologically trivial phase., Comment: 10 pages, 5 figures

Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based on the method of Marzari and Vanderbilt. One of the practical difficulties of this method is guessing functions (initial projections) that approximate the final Wannier functions. Here we present an approach based on optimized projection functions that can construct maximally localized Wannier functions without a guess. We describe and demonstrate this approach on several realistic examples., Comment: 10 pages, 2 figures