Related papers: Dynamic image potential at an Al(111) surface
An importent question regarding the dissipation-less current carried by the edge states in a quantum Hall system is understanding the results of the electrodynamical interaction among the mobile electrons in the quantum mechanical limit…
Metallic surface states on semiconducting substrates provide an opportunity to study low-dimensional electrons decoupled from the bulk. Angle resolved photoemission is used to determine the Fermi surface, group velocity, and effective mass…
Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical…
The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the $GW$ approximation if the exact dynamically screened Coulomb interaction, $W$, were used, causing each electron…
The quantitative analysis of electron-optical phase images recorded using off-axis electron holography often relies on the use of computer simulations of electron propagation through a sample. However, simulations that make use of the…
The interaction of a bulk electron with conducting surfaces is studied by means of Bohm-Pines transformation in the second quantization formalism. The effective interaction potentials are obtained for the case of one plane and two plane…
In highly correlated systems one can define an optical self energy in analogy to its quasiparticle (QP) self energy counterpart. This quantity provides useful information on the nature of the excitations involved in inelastic scattering…
We present a study of graphene/substrate interactions on UHV-grown graphene islands with minimal surface contamination using \emph{in situ} low-temperature scanning tunneling microscopy (STM). We compare the physical and electronic…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
We investigate some surfaces of a paradigmatic sp bonded metal--namely, Al(110), Al(100), and Al(111)--by means of the "electron localization function" (ELF), implemented in a first-principle pseudopotential framework. ELF is a ground-state…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been…
The existence of image states in small clusters is shown, using a quantum-mechanical many-body approach. We present image state energies and wave functions for spherical jellium clusters up to 186 atoms, calculated in the GW approximation,…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
The adiabatic approximation has formed the basis for much of our understandings of the interaction of light and electrons. The classical non-recoil approximation or quantum mechanical Wolkow states of free electron waves have been routinely…
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons, in cavity settings. Here we provide a detailed…
In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schr\"odinger equation. Such an error in the different calculations is not…