Related papers: Calculation of Band Structure Using Local Sampling…
The 2D space-fractional Schrodinger equation in the time-independent and time-dependent cases for the scattering problem in the fractional quantum mechanics is studied. We define and give the mathematical expression of the Green's functions…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Wave functions and electron potentials of laterally-confined surface states are determined experimentally by means of photoemission from stepped Au(111) surfaces. Using an iterative formalism borrowed from x-ray diffraction, we retrieve the…
The rising interest in Dirac materials, condensed matter systems where low-energy electronic excitations are described by the relativistic Dirac Hamiltonian, entails a need for microscopic effective models to analytically describe their…
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…
The single particle spectral-weight function (SWF) of the ionic Hubbard model at half filling is calculated in the cluster perturbation theory approximation. An abrupt change of regime in the low-energy region, near the chemical potential,…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
One- and two-dimensional bilayer systems are examples of ultra-tunable quantum materials that are considered as the basis for the new generation of electronic and photonic devices. Here we develop a general theory of the electron band…
In this work, we report a new stop-band formation mechanism by performing the atomistic Green's function calculation and the wave-packet molecular dynamics simulation for a system with germanium-nanoparticle array embedded in a crystalline…
Pion-nucleus scattering cross sections are calculated by solving a Schr\"{o}dinger equation reduced from the Klein-Gordon equation. Local potentials are assumed, and phenomenological potential parameters are searched energy-dependently for…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The band gap, a key concept in solid-state physics, is traditionally explained by the Bragg diffraction of electron waves in the periodic potential of a crystal. Although widely accepted, this framework raises fundamental issues in…
The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for…
We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and…
Hofstadter's butterfly, the predicted energy spectrum for non-interacting electrons confined to a two-dimensional lattice in a magnetic field, is one of the most remarkable fractal structures in nature. At rational ratios of magnetic flux…
An analytical Green's function is developed to study the acoustic scattering by a flat plate with a serrated edge. The scattered pressure is solved using the Wiener-Hopf technique in conjunction with the adjoint technique. It is shown that…
Single-particle resonance parameters and wave functions in spherical and deformed nuclei are determined through analytic continuation in the potential strength. In this method, the analyticity of the eigenvalues and eigenfunctions of the…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
One of the fundamental results in the theory of localization for discrete Schr\"odinger operators with random potentials is the exponential decay of Green's function and the absence of continuous spectrum. In this paper we provide a new…