Related papers: A Theory of Electrodynamic Responses for Bounded M…
Recently, we have revealed an intrinsic instability of metals due to surface plasma waves (SPWs) and raised the prospect of using it to create lossless SPWs. The counter-intuitive nature of this finding prompts one to ask, why had not this…
A wide range of electrochemical reactions of practical importance occur at the interface between a semiconductor and an electrolyte. We present an embedded density-functional theory method using the recently released self-consistent…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
The standard hydrodynamic Drude model with hard-wall boundary conditions can give accurate quantitative predictions for the optical response of noble-metal nanoparticles. However, it is less accurate for other metallic nanosystems, where…
We derived closed-form analytical expressions for the surface response functions (SRFs) for heterostructure. We investigate structures consisting of up to three layered, coated heterostructure of two-dimensional (2D) materials with a…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Surface effects on the electronic energy loss of charged particles entering a metal surface are investigated within linear-response theory, in the framework of time-dependent density functional theory. Interesting phenomena occur in the…
A systematic study of nonlocal and size effects on the energy transfer of a dipole (e.g. a molecule or a quantum dot) induced by the proximity of a metal slab is presented. Nonlocal effects are accounted for using the hydrodynamic model…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Electrostatic forces are among the most common interactions in nature and omnipresent at the nanoscale. Scanning probe methods represent a formidable approach to study these interactions locally. The lateral resolution of such images is,…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We solve for the electronic Raman scattering response functions on an infinite-dimensional hypercubic lattice employing dynamical mean field theory. This contribution extends previous work on the nonresonant response to include the mixed…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
Surface-response functions are one of the most promising routes for bridging the gap between fully quantum-mechanical calculations and phenomenological models in quantum nanoplasmonics. Within all the currently available recipes for…
For a wide class of noninteracting tight-binding models in one dimension we present an analytical solution for all scattering and edge states on a half-infinite system. Without assuming any symmetry constraints we consider models with…
We study layered systems and heterostructures of s-wave superconductors by means of a suitable generalization of Dynamical Mean-Field Theory. In order to reduce the computational effort, we consider an embedding scheme in which a relatively…