Wannier90

Wannier90 computes maximally localized Wannier functions (MLWFs) from Bloch states produced by density functional theory (DFT) calculations to enable accurate analysis and interpolation of electronic properties in materials.

Key Features:

• Interoperability: Compatible with multiple electronic-structure codes and independent of the basis sets used to represent Bloch states, enabling integration with DFT outputs.
• Wannierisation and disentanglement: Performs wannierisation and disentanglement to produce MLWFs, including symmetry-adapted Wannier functions, selectively-localised Wannier functions, and selection of specific columns of the density matrix.
• Property calculations: Computes properties such as shift currents and Berry-curvature dipoles and provides an interface for integration with many-body perturbation theory.
• Performance improvements: Implements a parallelized core, supports spinor-valued Wannier functions, and provides more accurate methods for interpolating quantities within the Brillouin zone.

Scientific Applications:

• Electronic structure analysis: Uses MLWFs to represent and analyze electronic band structure and to interpolate band energies and matrix elements.
• Dielectric and optical properties: Enables calculation and interpolation of dielectric and optical responses using Wannier-based methods.
• Magnetic and spin properties: Supports spinor-valued Wannier functions for analysis of magnetic and spin-dependent phenomena.
• Topological properties: Facilitates analysis of topological characteristics through Berry-phase and Berry-curvature-related computations.
• Transport properties: Supports accurate interpolation in the Brillouin zone for transport-related calculations.

Methodology:

Transforms DFT Bloch states into MLWFs via wannierisation and disentanglement (including symmetry-adapted and selectively-localised functions and selection of density-matrix columns), uses parallelized core routines, supports spinor-valued Wannier functions, performs Brillouin-zone interpolation, and interfaces with many-body perturbation theory for property calculations such as shift currents and Berry-curvature dipoles.