Related papers: Surface-response functions obtained from equilibri…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Surface properties of mixtures of charged platelike colloids and salt in contact with a charged planar wall are studied within density functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
Topological semimetals are gapless states of matter which have robust and unique electromagnetic responses and surface states. In this paper, we consider semimetals which have point like Fermi surfaces in various spatial dimensions…
Surface plasmons on metals can concentrate light into sub-nanometric volumes and on these near atomic length scales the electronic response at the metal interface is smeared out over a Thomas-Fermi screening length. This nonlocality is a…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We investigate effects of electron-electron interactions on the shape of the Fermi surface in an anisotropic two-dimensional electron gas using the `RPA-GW' self-energy approximation. We find that the interacting Fermi surface deviates from…
A new phenomenological model is proposed to describe the evolution of the Fermi surface (FS) in a wide range of dopings. It reproduces the key features of the cuprates in the underdoped phase above the superconducting temperature $T_c$. It…
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 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…
The self-energy of an electron confined between parallel surfaces with arbitrary dielectric properties is calculated. The mechanism for this effect is the surface-induced modification of the fluctuating quantised vacuum field to which the…
We study the effect of Coulomb correlations on the ultrafast optical dynamics of small metal particles. We demonstrate that a surface-induced dynamical screening of the electron-electron interactions leads to quasiparticle scattering with…
The effect of nonlocality on the optical response of metals lies at the forefront of research in nanoscale physics and, in particular, quantum plasmonics. In alkali metals, nonlocality manifests predominantly as electron density spill-out…
The problem of the determination of the nuclear surface and surface symmetry energy is addressed in the framework of the Extended Thomas Fermi (ETF) approximation using Skyrme functionals. We propose an analytical model for the density…
The saturation of symmetric nuclear matter -- reflected in the nearly constant interior density of heavy nuclei -- is a defining property of nuclear matter. Modern relativistic energy density functionals (EDFs) calibrated exclusively to the…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
The Closest Point Method for solving partial differential equations (PDEs) posed on surfaces was recently introduced by Ruuth and Merriman [J. Comput. Phys. 2008] and successfully applied to a variety of surface PDEs. In this paper we study…
Classical electrodynamics describes the optical response of systems using bulk electronic properties and infinitesimally thin boundaries. However, due to the quantum nature of electrons, interfaces have a finite thickness. Non-classical…