Wannier 90 Open-Source Software Tool User Manual
Introduction
Wannier90 is an open-source computational tool used in quantum chemistry and condensed matter physics to calculate maximally localized Wannier functions (MLWFs). It is widely employed for analyzing electronic structure calculations obtained from first-principles codes such as Quantum ESPRESSO, VASP, ABINIT, and others. Wannier functions provide a localized real-space representation of the electronic structure, which is highly useful for building tight-binding models, calculating Berry phases, dielectric polarization, and topological properties of materials.
FAQs
What is Wannier90 used for?
Wannier90 computes maximally localized Wannier functions from Bloch states, enabling detailed analysis of electronic structures, construction of tight binding models, and exploration of topological and transport properties.
Is Wannier90 compatible with DFT codes?
Yes, Wannier90 interfaces with many Density Functional Theory DFT packages like Quantum ESPRESSO, VASP, ABINIT, SIESTA, and WIEN2k, allowing seamless use with electronic structure data.
What are maximally localized Wannier functions MLWFs ?
MLWFs are a set of orthogonal functions localized in real space that provide an intuitive picture of bonding and electronic localization in solids. They are useful for interpreting complex band structures and constructing effective models.
Can Wannier90 be used for band structure interpolation?
Yes, it efficiently interpolates electronic band structures using MLWFS, offering highly accurate results with reduced computational cost compared to direct DFT calculations.
Is Wannier90 suitable for topological materials analysis?
Absolutely. Wannier90 supports the calculation of topological invariants like Berry curvature, Chern numbers, and Z2 indices, making it a key tool in the study of topological insulators and semimetals.
How do I install Wannier90?
Wannier90 can be compiled from source using standard make tools on Linux and macOS. It is also available in many Linux distributions and scientific software repositories like Spack and Conda.
Is Wannier90 user-friendly for beginners?
While Wannier90 requires a basic understanding of electronic structure theory, it is well-documented and widely supported by tutorials and a helpful user community.
What programming language is Wannier90 written in?
Wannier90 is primarily written in Fortran 90, with input and output handled via simple text files.
Can Wannier90 be used for spin orbit coupling systems?
Yes, Wannier90 supports spinor wavefunctions, allowing analysis of systems with spin-orbit coupling SOC.