Automated mixing of maximally localized Wannier functions into target manifolds

Abstract

Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these MLWFs have emerged, leading to natural sets of atomic-like orbitals that describe both the occupied states and the lowest-lying unoccupied ones (when the latter can be meaningfully described by bonding/anti-bonding combinations of localized orbitals). For many applications, it is important to instead have MLWFs that describe only certain target manifolds separated in energy between them -- the occupied states, the empty states, or certain groups of bands. Here, we start from the full set of MLWFs describing simultaneously all the target manifolds, and then mix them using a combination of parallel transport and maximal localization to construct orthogonal sets of MLWFs that fully and only span the desired target submanifolds. The algorithm is simple and robust, and it is applied to some paradigmatic but non-trivial cases (the valence and conduction bands of silicon, the top valence band of MoS${}_2$, the $3d$ and $t_{2g}$/$e_g$ bands of SrVO${}_3$) and to a mid-throughput study of 77 insulators.

arXiv comment12 pages, 6 figures

References in corpus (26)

• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally localized Wannier functions: Theory and applications
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Maximally-localized Wannier functions for entangled energy bands
• Quantum ESPRESSO toward the exascale
• Continuous-time Monte Carlo methods for quantum impurity models
• Quantum Cluster Theories
• Precision and efficiency in solid-state pseudopotential calculations
• AiiDA: Automated Interactive Infrastructure and Database for Computational Science
• Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
• Exponential localization of Wannier functions in insulators
• AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
• Ab initio calculation of the shift photocurrent by Wannier interpolation
• Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
• Partly Occupied Wannier Functions
• Automated high-throughput Wannierisation
• Automated construction of maximally localized Wannier functions: Optimized projection functions method
• Partly occupied Wannier functions: Construction and applications
• Robust determination of maximally-localized Wannier functions
• Smooth gauge and Wannier functions for topological band structures in arbitrary dimensions
• Wannier functions and Z_2 invariants in time-reversal symmetric topological insulators
• Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
• Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
• On the construction of composite Wannier functions
• Numerical construction of Wannier functions through homotopy
• Automated construction of maximally localized Wannier functions for bands with nontrivial topology

Cited by in corpus (9)

• Orbital-resolved DFT+U for molecules and solids
• The Wannier Function Software Ecosystem for Materials Simulations
• High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials
• First-principles Hubbard parameters with automated and reproducible workflows
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
• Wannier Functions Dually Localized in Space and Energy
• Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds