Related papers: Localised Wannier functions in metallic systems
Wannier function expansions are well suited for the description of photonic- crystal-based defect structures, but constructing maximally localized Wannier functions by optimizing the phase degree of freedom of the Bloch modes is crucial for…
Non-trivial Chern classes pose an obstruction to the existence of exponentially decaying Wannier functions which provide natural bases for spectral subspaces. For non-trivial Bloch bundles, we obtain decay rates of Wannier functions in…
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…
The construction of exponentially localized Wannier functions for a set of bands requires a choice of Bloch-like functions that span the space of the bands in question, and are smooth and periodic functions of k in the entire Brillouin…
In the framework of the band theory, we consider two tight-binding models of insulators. The first one, proposed recently by Taraskin et al, is a translationally invariant system, built out of two independent non-overlapping bands of…
The design of band-gap metamaterials, i.e., metamaterials with the capability to inhibit wave propagation of a specific frequency range, has numerous potential engineering applications, such as acoustic filters and vibration isolation…
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…
We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…
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…
Motivated by applications to signal processing and mathematical physics, recent work on the concept of time-varying bandwidth has produced a class of function spaces which generalize the Paley-Wiener spaces of bandlimited functions: any…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
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…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
We present an analytical study of the spatial decay rate $\gamma$ of the one-particle density matrix $\rho(\vec r,\vec r')\sim\exp(-\gamma|\vec r-\vec r'|)$ for systems described by single particle orbitals in periodic potentials in…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…
We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal…
In this paper we study spectral properties associated to Schrodinger operator with potential that is an exponential decaying function. As applications we prove local energy decay for solutions to the perturbed wave equation and lack of…
A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.}…
We present a first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric field. Polarized Wannier-like functions which are confined in a finite region are obtained by…