Related papers: Calculation of Band Structure Using Local Sampling…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
We examine the localized mode and the transmission of plane waves across a capacitive impurity of strength $\Delta$, in a 1D bi-inductive electrical transmission line where the usual discrete Laplacian is replaced by a fractional one…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
We introduce the stochastic band structure, a method giving the dispersion relation for waves propagating in periodic media or along waveguides, and subject to material loss or radiation damping. Instead of considering an explicit or…
We model the effects of cross-phase modulation in frequency (or wavelength) division multiplexed optical communications systems, using a Schr\"odinger equation with a spatially and temporally random potential. Green's functions for the…
A quantum-mechanical calculation of the single-particle level (s.p.l.) density $g(\epsilon)$ is carried on by using the connection with the single-particle Green's function. The relation between the imaginary part of Green's function and…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
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…
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…
We propose an all-optical method to directly reconstruct the band structure of semiconductors. Our scheme is based on the temporal Young's interferometer realized by high harmonic generation (HHG) with a few-cycle laser pulse. As a…
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…
In the framework of dielectric theory the static non-local self-energy of an electron near an ultra-thin polarizable layer has been calculated and applied to study binding energies of image-states near free-standing graphene. The…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
We present a symmetry analysis of the trigonal band structure in graphene, elucidating the transformational properties of the underlying basis functions and the crucial role of time-reversal invariance. Group theory is used to derive an…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
The transfer-matrix methodology is used to solve linear systems of differential equations, such as those that arise when solving Schr\"odinger's equation, in situations where the solutions of interest are in the continuous part of the…
Second-order structure functions and power spectral densities are popular tools in the study of statistical properties across scales, particularly for the analysis of turbulent flows. Although intimately related, analyses primarily use one…