Related papers: Calculation of Band Structure Using Local Sampling…
In a recent series of scanning probe experiments, it became possible to visualize local electron flow in a two-dimensional electron gas. In this paper, a Green's function technique is presented that enables efficient calculation of the…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
The Schroedinger equation with an energy-dependent complex absorbing potential, associated with a scattering system, can be reduced for a special choice of the energy-dependence to a harmonic inversion problem of a discrete pseudo-time…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
Time-dependent quantum mechanics provides an intuitive picture of particle propagation in external fields. Semiclassical methods link the classical trajectories of particles with their quantum mechanical propagation. Many analytical results…
Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
Based on the Caputo fractional derivative the classical, non relativistic Hamiltonian is quantized leading to a fractional Schroedinger type wave equation. The free particle solutions are localized in space. Solutions for the infinite well…
In this paper, we consider band-structure calculations governed by the Helmholtz or Maxwell equations in piecewise homogeneous periodic materials. Methods based on boundary integral equations are natural in this context, since they…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…
Radiative corrections to an atom are calculated near a half-space that has arbitrarily-shaped small depositions upon its surface. The method is based on calculation of the classical Green's function of the macroscopic Maxwell equations near…
The Whittaker-Shannon-Kotel'nikov (WSK) sampling theorem provides a reconstruction formula for the bandlimited signals. In this paper, a novel kind of the WSK sampling theorem is established by using the theory of quaternion reproducing…
A class of periodic solutions of the nonlinear Schrodinger equation with non- Hermitian potentials are considered. The system may be implemented in planar nonlinear optical waveguides carrying an appropriate distribution of local gain and…
It has been shown that the Schwinger-Dyson equations for non-Hermitian theories implicitly include the Hilbert-space metric. Approximate Green functions for such theories may thus be obtained, without having to evaluate the metric…
A numerical method is developed for calculating the real time Green's functions of very large sparse Hamiltonian matrices, which exploits the numerical solution of the inhomogeneous time-dependent Schroedinger equation. The method has a…
We investigate the influence of a time dependent, homogeneous electric field on scattering properties of non-interacting electrons in an arbitrary static potential. We develop a method to calculate the (Keldysh) Green's function in two…
In this paper a method of obtaining smooth analytical estimates of probability densities, radial distribution functions and potentials of mean force from sampled data in a statistically controlled fashion is presented. The approach is…