Related papers: Optimally Localized Wannier Functions for 2D Chern…
We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input such as initial guesses for the Wannier functions, unlike…
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…
In this paper, we design mother wavelets for the 1D continuous wavelet transform with some optimality properties. An optimal mother wavelet here is one that has an ambiguity function with minimal spread in the continuous coefficient space…
Mollifiers are used in a variety of contexts, for instance to study the non-vanishing of $L$-functions. In this paper, we study the general question of finding optimal mollifiers and provide criteria to identify them provided the…
We consider a periodic Schroedinger operator and the composite Wannier functions corresponding to a relevant family of its Bloch bands, separated by a gap from the rest of the spectrum. We study the associated localization functional…
Traditionally, the single-band approximation for interacting many-body systems is done with pre-determined single-particle Wannier functions, ignoring the dependence of the Wannier function on interaction. We show that the single-band…
We derive the macroscopic charge and current densities of a Chern insulator initially occupying its electronic ground state as it responds to a finite-frequency electric field; we use a previously developed formalism based on microscopic…
Recently, many numerical evidences of fractional Chern insulator, i.e. the fractional quantum Hall states on lattices, are proposed when a Chern band is partially filled. Some trial wavefunctions of fractional Chern insulators can be…
We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps,…
We investigate the asymptotic decrease of the Wannier functions for the valence and conduction band of graphene, both in the monolayer and the multilayer case. Since the decrease of the Wannier functions is characterised by the structure of…
We propose a variational regularization approach based on a multiscale representation called cylindrical shearlets aimed at dynamic imaging problems, especially dynamic tomography. The intuitive idea of our approach is to integrate a…
Topological phases, such as Chern insulators, are defined in terms of additive indices that are stable against the addition of trivial degrees of freedom. Such topology presents an obstruction to any Wannier representation, namely, the…
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…
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and…
In the field of fractional Chern insulators, a great deal of effort has been devoted to characterizing Chern bands that exhibit properties similar to the Landau levels. Among them, the concept of the vortex function, which generalizes the…
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule…
Recent work demonstrated that in the long wavelength limit the linear response of a Chern insulator to finite-frequency electric fields is the sum of two terms: A general frequency-dependent Kubo contribution that is present irrespective of…
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…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…