Spread balanced Wannier functions: Robust and automatable orbital localization

Abstract

We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to produce ineffective solutions featuring one or several poorly localized orbitals, making it well suited for complex systems or high-throughput applications. Furthermore, we propose an automatable protocol for selecting the initial guess and determine the optimal number of bands (or equivalently WFs) for the localization algorithm. The improved performance and robustness of the approach is demonstrated for a diverse set of test systems including the NV center in diamond, metal slabs with atomic adsorbates, spontaneous polarization of ferroelectrics and 30 inorganic monolayer materials comprising both metals and semiconductors. The methods are implemented in Python as part of the Atomic Simulation Environment (ASE).

References in corpus (16)

• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally localized Wannier functions: Theory and applications
• Maximally-localized Wannier functions for entangled energy bands
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
• Recent Progress of the Computational 2D Materials Database (C2DB)
• Electron Localization in the Insulating State
• Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
• Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
• Benchmark density functional theory calculations for nano-scale conductance
• Partly Occupied Wannier Functions
• Automated high-throughput Wannierisation
• Accurate polarization within a unified Wannier function formalism
• Oxygen vacancies nucleate charged domain walls in ferroelectrics
• Partly occupied Wannier functions: Construction and applications
• Towards Photoferroic Materials by Design: Recent Progresses and Perspective

Cited by in corpus (4)

• GPAW: An open Python package for electronic-structure calculations
• The Wannier Function Software Ecosystem for Materials Simulations
• Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides