Related papers: Phase Space Wannier Functions in Electronic Struct…
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 introduce and study the Wannier functions for an electron moving in a plane under the influence of a perpendicular uniform and constant magnetic field. The relevance for the Fractional Quantum Hall Effect is discussed; in particular it…
It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
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…
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 present a formal expression for Wannier functions of composite bands of 1-D Bloch electrons in terms of parallel-transported Bloch functions and their non-Abelian geometric phases. Spatial decay properties of these Wannier functions are…
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…
New time dependent Wigner functions for the quantum harmonic oscillator have been obtained in this work. The Moyal equation for the harmonic oscillator has been presented as the wave equation of a 2D membrane in the phase plane. The values…
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the…
Motivated by the analysis of gapped periodic quantum systems in presence of a uniform magnetic field in dimension $d \le 3$, we study the possibility to construct spanning sets of exponentially localized (generalized) Wannier functions for…
When the first four spectral moments are considered, spectral features missing in standard Kohn-Sham (KS) density-functional theory (DFT), such as upper and lower Hubbard bands, as well as spectral satellite peaks, can be described, and the…
EPW (Electron-Phonon coupling using Wannier functions) is a program written in FORTRAN90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally-localized Wannier…
We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…
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 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 code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
We show how sub-Planck phase-space structures in the Wigner function can be used to achieve Heisenberg-limited sensitivity in weak force measurements. Nonclassical states of harmonic oscillators, consisting of superpositions of coherent…
Using the Wigner distribution function, we analyze the behavior on phase space of generalized coherent states associated with the Morse potential (Morse-like coherent states). Within the f-deformed oscillator formalism, such states are…
We show that the behaviour in phase space of the Wigner function associated to the electromagnetic modes carries the information of both, the entanglement properties between matter and field, and the regions in parameter space where quantum…