• Publications
  • Influence
Maximally localized generalized Wannier functions for composite energy bands
We discuss a method for determining the optimally localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ''generalized Wannier functions'' we
Maximally-localized Wannier Functions: Theory and Applications
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced
wannier90: A tool for obtaining maximally-localised Wannier functions
Wannier90 is a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands, and is able to output MLWF for visualisation and other post-processing purposes.
Maximally localized Wannier functions for entangled energy bands
We present a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
An updated version of wannier90 is presented, wannIER90 2.0, including minor bug fixes and parallel (MPI) execution for band-structure interpolation and the calculation of properties such as density of states, Berry curvature and orbital magnetisation.
Magnetoelectric polarizability and axion electrodynamics in crystalline insulators.
The orbital motion of electrons in a three-dimensional solid can generate a pseudoscalar magnetoelectric coupling theta, a fact that can be generalized to the many-particle wave function and defines the 3D topological insulator in terms of a topological ground-state response function.
Wannier representation of Z 2 topological insulators
We consider the problem of constructing Wannier functions for ${\mathbb{Z}}_{2}$ topological insulators in two dimensions. It is well known that there is a topological obstruction to the construction
Computing topological invariants without inversion symmetry
We consider the problem of calculating the weak and strong topological indices in noncentrosymmetric time-reversal ($\mathcal{T}$) invariant insulators. In 2D we use a gauge corresponding to hybrid
Wannier90 as a community code: new features and applications.
New features, capabilities, and code development model of Wannier90 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.
Spectral and Fermi surface properties from Wannier interpolation
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic