Wannier90 is an open-source code for generating maximally-localised Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy.
Wannier90 v4.x is released under the GNU Lesser General Public License v2.1 or later. The code has undergone a major restructure as compared to previous versions (v3.1.0 and earlier, which were released instead under the GNU General Public License v2) to provide an MPI-parallel library interface for most of the functionality of wannier90.x.
Many electronic structure codes interface to Wannier90, and many post-processing codes use its output. See the Wannier software ecosystem on the Download page.
The development of Wannier90 is managed on GitHub. If you are interested in contributing to Wannier90, please see here for more information.
Some of the main features of Wannier90 are listed below.
Calculation of maximally-localised Wannier functions
- Wannier localisation scheme of Marzari and Vanderbilt [REF]
- Disentanglement scheme of Souza, Marzari and Vanderbilt [REF] for entangled bands (e.g. metals, conduction states)
- Optimised algorithm for Gamma-point calculations [REF]
- Stengel-Spaldin localisation scheme [REF]
- Symmetry-adapted Wannier functions [REF]
- Wannier functions without the need to define initial projections (via the SCDM method) [REF1, REF2]
- Projectability disentanglement method [REF]
- Projection-only Wannier functions (without disentanglement and/or Wannierisation)
- Hamiltonian and position operators represented in the real-space Wannier function basis (eg, for use in tight-binding calculations)
- Spinor Wannier functions
- Export of Wannier functions for plotting as xsf (XCrySDen), cube format, and ray-tracing using POV-Ray
- Calculation of van der Waals energies [REF1], [REF2]
- Disentanglement within selected regions of k-space
- Option of higher-order finite-difference approximation for k-space derivatives [REF]
Wannier90 exploits the real-space localisation of WFs to obtain many spectral and Fermi-surface properties at high-resolution in the Brillouin zone (known as Wannier interpolation [REF]). Many of these properties can take advantage of multicore processors and compute clusters using MPI.
Spectral and Fermi-surface properties
- Band structures
- Density of states (using fixed or adaptive smearing)
- Wannier projected DOS and bandstructure
- Total spin moment
- Fermi surfaces (via bxsf file)
- GW bands interpolation (via an interface to the Yambo code)
Berry phase properties, including:
- Berry curvature [REF]
- Anomalous Hall conductivity [REF]
- Orbital magnetisation [REF]
- Shift currents [REF]
- Gyrotropic effects [REF]
Transport
- Ballistic (Landauer-Buttiker) transport [REF1], [REF2], [REF3]
- Boltzmann transport (BoltzWann) [REF]
- Boltzmann transport equation in the relaxation time approximation
- Electrical conductivity
- Seebeck coefficients
- Electronic contribution to the thermal conductivity
- Spin Hall conductivity [REF1], [REF2]