Related papers: Accurate polarization within a unified Wannier fun…
This paper focuses on the regularization of backward time-fractional diffusion problem on unbounded domain. This problem is well-known to be ill-posed, whence the need of a regularization method in order to recover stable approximate…
An extended Wigner function formalism is introduced for describing the quantum dynamics of particles with internal degrees of freedom in the presence of spatially inhomogeneous fields. The approach is used for quantitative simulations of…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
We propose a general method of constructing Wannier functions in disordered systems directly out of energy eigenstates. This method consists of two successive operations: (i) a phase transformation setting the proper localization center;…
The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of…
The term "surface polarization" is introduced to describe the in-plane polarization existing at the surface of an insulating crystal when the in-plane surface inversion symmetry is broken. Here, the surface polarization is formulated in…
We use a factorization technique and representation of canonical transformations to construct globally valid closed form expressions without singularities of semi-classical wave functions for arbitrary smooth potentials over a…
The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and…
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…
The modern theory of polarization does not apply in its original form to systems with non-trivial band topology. Chern insulators are one such example. Defining polarization for them is complicated because they are insulating in the bulk…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…
Within the framework of mappings between affine spaces, the notion of $n$-th polarization of a function will lead to an intrinsic characterization of polynomial functions. We prove that the characteristic features of derivations, such as…
Fourier-Wiener transform of the formal expression for multiple self-intersection local time is described in terms of the integral, which is divergent on the diagonals. The method of regularization we use in this work related to…
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…
A well known result of P. Flandrin states that a Gaussian uniquely maximizes the integral of the Wigner distribution over every centered disc in the phase plane. While there is no difficulty in generalizing this result to higher-dimensional…
We propose a patchwise local Fourier extension method for approximating smooth functions on general two dimensional domains with curved boundaries. The domain is embedded into a Cartesian background grid and decomposed into rectangular…
We present a calculation of the imaginary part of the polarizability of a Wigner crystal using the Fluctuation-Dissipation theorem. The oscillations of the localized electrons about their equilibrium positions are treated in the harmonic…
Maximally localized Wannier functions are localized orthogonal functions that can accurately represent given Bloch eigenstates of a periodic system at a low computational cost, thanks to the small size of each orbital. Tight-binding models…
In this work, we investigate conditions which ensure the existence of an exponentially localized Wannier basis for a given periodic hamiltonian. We extend previous results in [Pan07] to include periodic zero flux magnetic fields which is…