Related papers: Spectral and Fermi surface properties from Wannier…
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…
The optical reflection coefficient of a dielectric medium moving uniformly in the plane spanned by its surface is rigorously calculated using classical electrodynamics and special relativity, and expressed in the Fourier domain, as a…
A 2-orbital t-J model over the square lattice that describes low-energy electronic excitations in iron-pnictide high-Tc superconductors is analyzed with Schwinger-boson-slave-fermion meanfield theory and by exact numerical diagonalization…
We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the…
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 develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…
Holographic properties of a finite density fermion system have been shown to exhibit many interesting behaviours which can be observed in future. In this paper, we study low energy fermion properties in the framework of the holographic…
We have adapted the maximally-localized Wannier function approach of [I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002)] to the density functional theory based Siesta method [J. M. Soler et al., J. Phys.: Cond. Mat. 14,…
The phase space structure of certain quantum states reveals structure on a scale that is small compared to the Planck area. Using an analog between the wavefunction of a single photon and the electric field of a classical ultrashort optical…
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…
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often…
Available laser technology is opening the possibility of testing QED experimentally in the so-called strong-field regime. This calls for developing theoretical tools to investigate strong-field QED processes in electromagnetic fields of…
The Fourier coefficients of a smooth $K$-invariant function on a compact symmetric space $M=U/K$ are given by integration of the function against the spherical functions. For functions with support in a neighborhood of the origin, we…
A method based on orthogonal function series interpolation of the square root probability density to analyze higher dimensional scattered data is presented. The method is targeted for the use-case when the model and/or data are available…
When Bloch electrons in a solid are exposed to a strong optical field, they are coherently driven in their respective bands where they acquire a quantum phase as the imprint of the band shape. If an electron approaches an avoided crossing…
We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced…
We consider single particle Schrodinger operators with a gap in the en ergy spectrum. We construct a complete, orthonormal basis function set for the inv ariant space corresponding to the spectrum below the spectral gap, which are…
Hole-doped high-temperature cuprate superconductors below optimum doping have small electron-like Fermi surfaces occupying a small fraction of the Brillouin zone. There is strong evidence that this is linked to charge density wave (CDW)…
We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by J\'onsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys (also known…
We develop a technique for constructing Bloch-like functions for 2D Z_2-insulators (i.e., quantum spin-Hall insulators) that are smooth functions of k on the entire Brillouin-zone torus. As the initial step, the occupied subspace of the…