Related papers: Spectral and Fermi surface properties from Wannier…
A Fermi surface coupled to a scalar field can be described in a $1/N$ expansion by choosing the fermion-scalar Yukawa coupling to be random in the $N$-dimensional flavor space, but invariant under translations. We compute the conductivity…
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective…
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…
This note is devoted to optimal spectral estimates for Schr\"odinger operators on compact connected Riemannian manifolds without boundary. These estimates are based on the use of appropriate interpolation inequalities and on some recent…
The problem of determining a metal's Fermi surface from measurements of projections of the electron or electron/positron momentum densities, such as obtained by Compton Scattering or Angular Correlation of Positron Annihilation Radiation,…
Signal space models in both phase-encode, and frequency-encode directions are presented for extrapolation of 2D partial kspace. Using the boxcar representation of low-resolution spatial data, and a geometrical representation of signal space…
The Hermite-Birkhoff interpolation problem of a function given on arbitrarily distributed points on the sphere and other manifolds is considered. Each proposed interpolant is expressed as a linear combination of basis functions, the…
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…
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…
Using a deterministic framework allows us to estimate a function with the purpose of interpolating data in spatial statistics. Radial basis functions are commonly used for scattered data interpolation in a d-dimensional space, however,…
This paper gives a survey of methods for the construction of space-frequency concentrated frames on Riemannian manifolds with bounded curvature, and the applications of these frames to the analysis of function spaces. In this general…
LDA+DMFT, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate k-integrated spectra accessible by photoemission spectroscopy. In this paper, we…
Spectral integration was deployed by Orszag and co-workers (1977, 1980, 1981) to obtain stable and efficient solvers for the incompressible Navier-Stokes equation in rectangular geometries. Two methods in current use for channel flow and…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
We show that a Fermi surface reconstruction due to spiral antiferromagnetic order may explain the rapid change in the Hall number as recently observed near optimal doping in cuprate superconductors [Badoux~\textit{et. al.}, Nature…
We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…