Variational formulation for Wannier functions with entangled band structure
From MaRDI portal
Abstract: Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum physics and chemistry. For systems with isolated band structure, the existence of exponentially localized Wannier functions and numerical algorithms for finding them are well studied. In contrast, for systems with entangled band structure, Wannier functions must be generalized to span a subspace larger than the spectral subspace of interest to achieve favorable spatial locality. In this setting, little is known about the theoretical properties of these Wannier functions, and few algorithms can find them robustly. We develop a variational formulation to compute these generalized maximally localized Wannier functions. When paired with an initial guess based on the selected columns of the density matrix (SCDM) method, our method can robustly find Wannier functions for systems with entangled band structure. We formulate the problem as a constrained nonlinear optimization problem, and show how the widely used disentanglement procedure can be interpreted as a splitting method to approximately solve this problem. We demonstrate the performance of our method using real materials including silicon, copper, and aluminum. To examine more precisely the localization properties of Wannier functions, we study the free electron gas in one and two dimensions, where we show that the maximally-localized Wannier functions only decay algebraically. We also explain using a one dimensional example how to modify them to obtain super-algebraic decay.
Recommendations
- Wannier90: A tool for obtaining maximally-localised Wannier functions
- Maximally localized Wannier functions: existence and exponential localization
- An updated version of wannier90: a tool for obtaining maximally-localised Wannier functions
- Optimally localized Wannier functions for quasi one-dimensional nonperiodic insulators
- Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions
Cites work
- scientific article; zbMATH DE number 5223994 (Why is no real title available?)
- scientific article; zbMATH DE number 5060482 (Why is no real title available?)
- A New Conjugate Gradient Method with Guaranteed Descent and an Efficient Line Search
- An overview of periodic elliptic operators
- An updated version of wannier90: a tool for obtaining maximally-localised Wannier functions
- Analytic Properties of Bloch Waves and Wannier Functions
- Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions
- Compressed modes for variational problems in mathematics and physics
- Disentanglement via Entanglement: A Unified Method for Wannier Localization
- Julia: a fresh approach to numerical computing
- Localised Wannier functions in metallic systems
- Localized bases of eigensubspaces and operator compression
- SCDM-k: localized orbitals for solids via selected columns of the density matrix
- The Geometry of Algorithms with Orthogonality Constraints
- The Structure of Electronic Excitation Levels in Insulating Crystals
- Triviality of Bloch and Bloch-Dirac bundles
- Wannier90: A tool for obtaining maximally-localised Wannier functions
Cited in
(10)- Wannier functions for quasiperiodic finite-gap potentials
- Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations In nanostructures
- Numerical methods for Kohn–Sham density functional theory
- \texttt{Wien2wannier}: from linearized augmented plane waves to maximally localized Wannier functions
- A highly accurate procedure for computing globally optimal Wannier functions in one-dimensional crystalline insulators
- Wannier90: A tool for obtaining maximally-localised Wannier functions
- Localised Wannier functions in metallic systems
- The electronic structure of smoothly deformed crystals: Wannier functions and the Cauchy-Born Rule
- Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
- Numerical construction of Wannier functions through homotopy
This page was built for publication: Variational formulation for Wannier functions with entangled band structure
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q4627449)
