Partly occupied Wannier functions: Construction and applications
arXiv:cond-mat/0506487 · doi:10.1103/PhysRevB.72.125119
Abstract
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the WFs can improve both their localization and symmetry properties. A systematic selection of the relevant unoccupied states is achieved by minimizing the spread of the resulting WFs. The method is applied to a silicon cluster, a copper crystal, and a Cu(100) surface with nitrogen adsorbed. In all cases we demonstrate the existence of a set of WFs with particularly good localization and symmetry properties, and we show that this set of WFs is characterized by a maximal average localization.
12 pages, 14 figures
References in corpus (6)
- Maximally-localized generalized Wannier functions for composite energy bands
- Maximally-localized Wannier functions for entangled energy bands
- Electron Localization in the Insulating State
- Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
- Total energy global optimizations using non orthogonal localized orbitals
- Partly Occupied Wannier Functions
Cited by in corpus (25)
- Maximally localized Wannier functions: Theory and applications
- Wannier90 as a community code: new features and applications
- Unfolding first-principles band structures
- GPAW: An open Python package for electronic-structure calculations
- Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
- Benchmark density functional theory calculations for nano-scale conductance
- Wannier-function approach to spin excitations in solids
- Symmetry-adapted Wannier functions in the maximal localization procedure
- Fermi level alignment in molecular nanojunctions and its relation to charge transfer
- Automated high-throughput Wannierisation
- Improved Band Gaps and Structural Properties from Wannier-Fermi-Löwdin Self-Interaction Corrections for Periodic Systems
- Automated construction of maximally localized Wannier functions: Optimized projection functions method
- Van der Waals interactions at surfaces by DFT using Wannier functions
- Theory and applications of generalized Pipek--Mezey Wannier functions
- Calculating dispersion interactions using maximally-localized Wannier functions
- The Projector Augmented-wave Method
- Control of interlayer delocalization in 2H transition metal dichalcogenides
- Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations
- Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
- Inelastic Scattering in Metal-H2-Metal Junctions
- Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory
- Automated mixing of maximally localized Wannier functions into target manifolds
- Band tail formation in mono and multilayered transition metal dichalcogenides: A detailed assessment and a quick-reference guide
- Spread balanced Wannier functions: Robust and automatable orbital localization
- Calculation of Berry curvature using nonorthogonal atomic orbitals