wannier90

Maximally-localized Wannier functions (MLWFs) and Wannier90

Wannier90 is an open-source software package for generating maximally- localized Wannier functions (MLWFs) and utilizing them to calculate advanced electronic properties of materials with high efficiency and accuracy. It is widely used in computational materials science and interfaced with numerous popular electronic structure codes such as Quantum ESPRESSO, ABINIT, VASP, and Siesta. The program exploits the real-space localization of MLWFs for efficient Wannier interpolation of spectral and Fermi-surface properties. Its applications include calculating electronic band structures, densities of states, Fermi surfaces, and various transport properties. Wannier90 also supports advanced functionalities like symmetry-adapted MLWFs, calculation of shift currents, and Berry-curvature dipole, making it a versatile tool for analyzing chemical bonding, dielectric properties, and topological features in materials.