Related papers: Phase Space Wannier Functions in Electronic Struct…

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…

A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis…

Wavefunctions for large electron numbers $N$ are plagued by the Exponential Wall Problem (EWP), i.e., an exponential increase in the dimensions of Hilbert space with $N$. Therefore they loose their meaning for macroscopic systems, a point…

We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…

We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…

This paper presents a new family of localized orthonormal bases - sinlets - which are well suited for both signal and image processing and analysis. One-dimensional sinlets are related to specific solutions of the time-dependent harmonic…

We derive a general procedure for finding the electromagnetic normal modes in layered structures. We apply this procedure to planar, spherical and cylindrical structures. These normal modes are important in a variety of applications. They…

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend a choice of unitary transform known as a gauge…

We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this…

Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…

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…

A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…

A general analysis of undistorted propagation of localized wavepackets in photonic crystals based on a Wannier-function expansion technique is presented. Different kinds of propagating and stationary spatio-temporal localized waves are…

We show that real polarization method can be effectively used to geometrically quantize physical systems with compact phase space, like the spin. Our method enables us to construct a wave function of a qubit in both position and momentum…

In this paper we generalize the concept of Wigner function in the case of quantum mechanics with a minimum length scale arising due to the application of a generalized uncertainty principle (GUP). We present the phase space formulation of…

Focusing particularly on one-qubit and two-qubit systems, I explain how the quantum state of a system of n qubits can be expressed as a real function--a generalized Wigner function--on a discrete 2^n x 2^n phase space. The phase space is…

The local density of states \rho(x,E) is calculated for a Bloch electron in an electric field. Depending on the system size, we can see one or more sequences of Wannier-Stark ladders in \rho(x,E), with Lorentz type level widths and apparent…

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 use, for the first time, ab initio coupled-cluster theory to compute the spectral function of the uniform electron gas at a Wigner-Seitz radius of $r_\mathrm{s}=4$. The coupled-cluster approximations we employ go significantly beyond the…