Related papers: Wannier Functions Dually Localized in Space and En…
Wind turbine wakes play a central role in determining wind farm performance, yet their spatial organization remains only partially understood. Here, we apply a spatially localized multifractal analysis to quantify the strength of…
Given a unital algebra $\mathscr A$ of locally Lipschitz functions defined over a metric measure space $({\mathrm X},{\mathsf d},\mathfrak m)$, we study two associated notions of function of bounded variation and their relations: the space…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…
In designing and optimizing new-generation nanomaterials and related quantum devices, dissipation versus decoherence phenomena are often accounted for via local scattering models, such as relaxation-time and Boltzmann-like schemes. Here we…
Wannier functions of the one dimensional Schroedinger equation with elliptic one gap potentials are explicitly constructed. Properties of these functions are analytically and numerically investigated. In particular we derive an expression…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…
Working within the path-integral framework we first establish a duality between the partion functions of two $U(1)$ gauge theories with a theta term in $d=4$ space-time dimensions. Then, after a dimensional reduction to $d=3$ dimensions we…
In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…
We study the effect of the off-diagonal elements of the Wannier Hamiltonian on the electronic structure of low-symmetry material Li$_2$MnO$_3$ ($C2/m$), using dynamical mean field theory calculations with continuous-time Quantum Monte Carlo…
We study the Banach space $D([0,1]^m)$ of functions of several variables that are (in a certain sense) right-continuous with left limits, and extend several results previously known for the standard case $m=1$. We give, for example, a…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
The spatial Fourier spectrum of the electron density distribution in a finite 1D system and the distribution function of electrons over single-particle states are studied in detail to show that there are two universal features in their…
In this paper we localize some of Watanabe's results on fractional Wiener functionals, and use them to give a precise estimate of the difference between two Donsker's delta functionals even with fractional differentiability. As an…
The defining feature of topological insulators is that their valence states are not continuously deformable to a suitably defined atomic limit without breaking the symmetry or closing the energy gap. When the atomic limit is given by…
In this paper, we Fourier transform the Wightman function concerning energy and angular momentum on the $S^{D-1}$ spatial slice in radial quantization in $D=2,3$ dimensions. In each case, we use the conformal Ward Identities to solve…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…