相关论文: Partly occupied Wannier functions: Construction an…

This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…

In this work, we use Wannier functions to analyze topological phase transitions in one dimensional photonic crystals. We first review the construction of exponentially localized Wannier functions in one dimension, and show how to…

The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; J\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an implementation thereof is described. Results are…

We report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a…

A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after…

Superoscillating functions, i.e., functions that locally oscillate at a rate faster than their highest Fourier component, are of interest for applications from fundamental physics to engineering. Here, we develop a new method which allows…

Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…

We consider the problem of recovering a compactly-supported function from a finite collection of pointwise samples of its Fourier transform taking nonuniformly. First, we show that under suitable conditions on the sampling frequencies -…

We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…

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…

Second-order topological insulators can be characterized by their bulk polarization, which is believed to be intrinsically connected to the center of the Wannier function. In this study, we demonstrate the existence of second-order…

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…

We prove a Wegner estimate for alloy type models merely assuming that the single site potential is lower bounded by a characteristic function of a thick set, that is a particular set of positive measure. The proof is based on two…

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging…

In a tight-binding lattice model with $n$ orbitals (single-particle states) per site, Wannier functions are $n$-component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense…

The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…

We advance a phase-space theory of partially coherent accelerating, non-diffracting beams employing the Wigner distribution function (WDF). We derive a general expression for the WDF of any accelerating, diffraction-free beam of arbitrary…

Exponentially-localized Wannier functions (ELWFs) are an orthonormal basis of the Fermi projection of a material consisting of functions which decay exponentially fast away from their maxima. When the material is insulating and crystalline,…

We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…

Although multi-view unsupervised feature selection (MUFS) is an effective technology for reducing dimensionality in machine learning, existing methods cannot directly deal with incomplete multi-view data where some samples are missing in…