Related papers: A Theory of Electrodynamic Responses for Bounded M…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMC's) by means of density-functional theory calculations. Trend studies are conducted with respect to both period and group in the periodic…
We used numerical simulations based on the finite element method (FEM) to calculate both the amplitude and phase information of the scattered electric field from random rough surfaces, which can be directly compared to ellipsometric…
In capacitively coupled radio frequency (CCRF) discharges, the interaction of the plasma and the surface boundaries is linked to a variety of highly relevant phenomena for technological processes. One possible plasma-surface interaction is…
I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge…
A canonical quantization scheme for localized surface plasmons (LSPs) in a metal nanosphere is presented based on a microscopic model composed of electromagnetic fields, oscillators that describe plasmons, and a reservoir that describes…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
A general theory of edge spin wave excitations in semi-infinite and finite periodic arrays of magnetic nanodots existing in a spatially uniform magnetization ground state is developed. The theory is formulated using a formalism of…
Metal surfaces with disorder or with nanostructure modifications are studied, allowing for a localized charge layer (CL) in addition to continuous charges (CC) in the bulk, both charges having a compressional or diffusive non-local…
Nanoscale enables a broad range of electromechanical coupling mechanisms that are forbidden or negligible in the materials. We conduct a theoretical study of the electromechanical response of thin paraelectric films with mobile vacancies…
The theory of surface electromagnetic waves (SEMWs) propagating at optical frequencies along the interface of an isotropic noble metal [e.g., gold (Au)] and a uniaxial crystal [e.g., Rutile (TiO$_2$)] is revisited with the Drude-Lorentz…
In this paper the Boltzmann equation describing the carrier transport in a semiconductor is considered. A modified Chapman-Enskog method is used, in order to find approximate solutions in the weakly non-homogeneous case. These solutions…
Using a generalized response theory we derive the electronic Raman response function for metals with anisotropic relaxation rates. The calculations account for the long--range Coulomb interaction and treat the collision operator within a…
Rechargeable batteries that incorporate shaped three-dimensional electrodes have been shown to have increased power and energy densities for a given footprint area when compared to a conventional geometry, i.e., a planar cathode and anode…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
We use the recent theory of Spectral Submanifolds (SSM) for model reduction of nonlinear mechanical systems subject to parametric excitations. Specifically, we develop expressions for higher-order nonautonomous terms in the parameterization…
The most fundamental response of a solid to a plasma and vice versa is electric. An electric double layer forms with a solid-bound electron-rich region-the wall charge-and a plasma-bound electron-depleted region-the plasma sheath. But it is…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…