Related papers: The many-body exchange-correlation hole at metal s…
Self-consistent correlation potentials for H$_2$ and LiH for various inter-atomic separations are obtained within the random phase approximation (RPA) of density functional theory. The RPA correlation potential shows a peak at the bond…
Electron-electron interactions in topological p-n junctions consisting of vertically stacked topological insulators are investigated. n-type Bi2Te3 and p-type Sb2Te3 of varying relative thicknesses are deposited using molecular beam epitaxy…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized gradient approximation (GGA) correlation functionals…
Fission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic structure and fission barriers for the…
The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of…
Monolayer \delta-doped structures in silicon have attracted renewed interest with their recent incorporation into atomic-scale device fabrication strategies as source and drain electrodes and in-plane gates. Modeling the physics of…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
The Quasi-Elastic (QE) contribution of the nuclear inclusive electron model developed in reference \cite{GNO97} is extended to the study of electroweak Charged Current (CC) induced nuclear reactions at intermediate energies of interest for…
A theoretical description of the radial density profile for charged particles with Yukawa interaction in a harmonic trap is described. At strong Coulomb coupling shell structure is observed in both computer simulations and experiments.…
We describe the process of electron condensation into a localized state in a structureless jellium that is coupled to a finite cavity. It is shown that there exists a temperature T_0 below which electrons within the jellium localize. This…
In this work fluctuations in the electric field of surface plasmon polaritons undergoing random scattering on a rough metallic surface are considered. A rigorous closed form analytic expression is derived describing second order…
The electronic properties of a semi-infinite metal surface without a bulk gap are studied by a formalism able to account for the continuous spectrum of the system. The density of states at the surface is calculated within the $GW$…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
We present here a model of the exchange-correlation hole for strongly correlated systems using a simple nonlocal generalization of the Wigner--Seitz radius. The model behaves similarly to the strictly correlated electron approach, which…
We explore correlations of eigenstates around the many-body localization (MBL) transition in their dependence on the energy difference (frequency) $\omega$ and disorder $W$. In addition to the genuine many-body problem, XXZ spin chain in…
In this paper, high Fe-concentration Fe$_{1-x}$Ni$_{x}$ alloys were investigated using high resolution X-ray photoelectron spectroscopy (XPS) down to 10K temperature. The Fe 2s core level exhibits three features, two low binding features…
Standard density functionals without van der Waals interactions yield an unsatisfactory description of ice phases, specifically, high density phases occurring under pressure are too unstable compared to the common low density phase I$_h$…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
A revised version of the semilocal exchange-correlation functional [Phys. Rev. Lett. 117, 073001 (2016)] (TM) is proposed by incorporating the modifications to its correlation content obtained from the full high-density second-order…