Related papers: Parseval frames of exponentially localized magneti…
We study the conditions for Bloch bands to be spanned by symmetric and strictly compact Wannier states that have zero overlap with all lattice sites beyond a certain range. Similar to the characterization of topological insulators in terms…
Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…
A set of exactly computable orthonormal basis functions that are useful in computations involving constituent quarks is presented. These basis functions are distinguished by the property that they fall off algebraically in momentum space…
It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…
We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread…
Quasicrystals are long-range ordered, yet not periodic, and thereby present a fascinating challenge for condensed matter physics, as one cannot resort to the usual toolbox based on Bloch's theorem. Here, we present a numerical method for…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
We provide a constructive proof of exponentially localized Wannier functions and related Bloch frames in 1- and 2-dimensional time-reversal symmetric (TRS) topological insulators. The construction is formulated in terms of periodic TRS…
We formulate a general version of the Peierls-Onsager substitution for a finite family of Bloch eigenvalues under a local spectral gap hypothesis, via strongly localized tight-frames and magnetic matrices. This extends the existing results…
We prove the existence of a set of two-scale magnetic Wannier orbitals w_{m,n}(r) on the infinite plane. The quantum numbers of these states are the positions {m,n} of their centers which form a von Neumann lattice. Function w_{00}localized…
This paper provides a mathematical perspective on fragile topology phenomena in condensed matter physics. In dimension $d \leq 3$, vanishing Chern classes of bundles of Bloch eigenfunctions characterize operators with exponentially…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
We investigate the localization properties of gapped periodic quantum systems, modeled by a periodic or covariant family of projectors, as e.g. the orthogonal projectors on the occupied orbitals at fixed crystal momentum for a gas of…
For every $0<s\leq 1$ we construct $s$-dimensional Salem measures in the unit interval that do not admit any Fourier frame. Our examples are generic for each $s$, including all existing types of Salem measures in the literature: random…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
Position scaling-eigenfunctions are generated by transforming compactly supported orthonormal scaling functions and utilized for faster alternatives to maximally localized Wannier functions (MLWFs). The position scaling-eigenfunctions are…
This article establishes a rigorous spectral framework for the mathematical analysis of SHAP values. We show that any predictive model defined on a discrete or multi-valued input space admits a generalized Fourier expansion with respect to…
We introduce microscopic polarization and magnetization fields at each site of an extended system, as well as free charge and current density fields associated with charge movement from site to site, by employing a lattice gauge approach…
We introduce a sheaf theoretic viewpoint on functional analysis designed for infinite dimensional Lie group actions. We develop functional calculus for Banach valued functors and, in particular, prove the existence of an exponential map for…