Related papers: Metal Surface Energy: Persistent Cancellation of S…
Results of a previous article with the same title are retrieved by a different method. A one-component plasma is bounded by a plane surface. The plasma is fully coupled to the electromagnetic field, therefore the charge correlations are…
A survey is presented of various aspects of the interaction of charged particles with solids. In the framework of many-body perturbation theory, we study the nonlinear interaction of charged particles with a free gas of interacting…
Molecular Dynamics (MD) simulations of standard systems of interacting particles ("atoms") give excellent agreement with the equipartition theorem for the average energy, but we find that these simulations exhibit finite-size effects in the…
The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…
In this article we describe recent progress in the computational many-body theory of metal surfaces, and focus on current techniques beyond the local-density approximation of density-functional theory. We overview various applications to…
The effect of an oscillating electric field normal to a metallic surface may be described by an effective potential. This induced potential is calculated using semiclassical variants of the random phase approximation (RPA). Results are…
Surface stress and surface energy are two fundamental parameters that determine the surface properties of any materials. While it is commonly believed that the surface stress and surface energy of liquids are identical, the relationship…
The electronic properties of thin films present quantum-size effects, which are a consequence of the finite size of the system. Here we focus on the investigation of these effects on the electronic energy loss of charged particles moving…
It is well known that strongly correlated neutron-proton pairs, the short-range correlations (SRC), can modify many of the nuclear properties. In this work we have introduced, for the first time, short range correlations in the calculation…
In our recent works, we used a nearest-neighbor broken bond (NNBB) model to fit the surface energy of Pt, Pd, and Au surfaces [Adv. Theory Simul. 1800127 (2018)]. It was verified that this model could describe the surface energies of above…
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…
The influence of on-site (Hubbard) electron-electron interaction on disorder-induced localization is studied in order to clarify the role of electronic spin. The motivation is based on the recent experimental indications of a…
This work is about fluctuations of the surface charge between two media with distinct dielectric functions. The long-range correlation of the surface charge fluctuations is treated classically and quantum mechanically, in the non-retarded…
We consider the effect of a local perturbation on the energy levels of a system described by random matrix theory. An analytic expression for the joint distribution function of initial and final energy levels is obtained. In the case of…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
We study the spreading of correlations after a local quench in a non-relativistic quantum field theory. We focus on noninteracting non-relativistic fermions and study the time evolution after two identical systems in their ground states are…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…
We present the results of a detailed study of energy correlations at steady state for a 1-D model of coupled energy and matter transport. Our aim is to discover -- via theoretical arguments, conjectures, and numerical simulations -- how…