Related papers: Spectral and Fermi surface properties from Wannier…
We compute the average density of a three-dimensional multiband crystal of arbitrary symmetry, metal or insulator, to first and second order in a weak homogeneous magnetic field. To linear order and for insulators, the density follows the…
Let $S_n f$ be the $n$th partial sum of the Fourier series of a function $f$ in $L^1(\D)$, where $\D$ is the ring of integers of a local field $K$. For $1<p<\infty$, we characterize all weight functions $w$ so that the partial sum operators…
We present a new efficient numerical approach for representing anisotropic physical quantities and/or matrix elements defined on the Fermi surface of metallic materials. The method introduces a set of numerically calculated generalized…
We investigate the electronic structures of the alloyed Bi$_{1-x}$Sb$_x$ compounds based on first-principle calculations including spin-orbit coupling (SOC), and calculate the surface states of semi-infinite systems using maximally…
White light interferometry (WLI) can be used to obtain surface morphology information on dimensional scale of millimeters with lateral resolution as good as ~1 {\mu}m and depth resolution down to 1 nm. By performing true three-dimensional…
We consider the problem of interpolating a function given on scattered points using Hermite-Birkhoff formulas on the sphere and other manifolds. We express each proposed interpolant as a linear combination of basis functions, the…
A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor…
We introduce a fast algorithm for computing sparse Fourier transforms supported on smooth curves or surfaces. This problem appear naturally in several important problems in wave scattering and reflection seismology. The main observation is…
Using numerical techniques we study the spectral function $A(k,\omega)$ of a spin-fermion model for cuprates in the regime where magnetic and charge domains (stripes) are developed upon hole-doping. From $A(k,\omega)$ we study the…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
Scatterings of electrons at quasiparticles or photons are very important for many topics in solid state physics, e.g., spintronics, magnonics or photonics, and therefore a correct numerical treatment of these scatterings is very important.…
The Berry connection encodes the momentum-space geometry of occupied Bloch states in gapped insulators and plays a central role in topological materials. While gauge-invariant quantities can be evaluated from overlap matrices between…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…
Particle-wave duality suggests we think of electrons as waves stretched across a sample, with wavevector k proportional to their momentum. Their arrangement in "k-space," and in particular the shape of the Fermi surface, where the highest…
We study the dielectric function of CuBr$_\mathrm{x}$I$_{1-\mathrm{x}}$ thin film alloys using spectroscopic ellipsometry in the spectral range between 0.7 eV to 6.4 eV, in combination with first-principles calculations based on density…
Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…
This article presents a convenient approach to Fourier analysis for the investigation of functions and distributions defined in $\mathbb{T}^m \times \mathbb{R}^n$. Our approach involves the utilization of a mixed Fourier transform,…