Related papers: Exchange-Correlation Hole in Polarized Insulators:…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case,…
The polarization-dependence of the exchange-correlation (XC) energy functional of periodic insulators within Kohn-Sham (KS) density-functional theory requires a ${\cal O} (1/q^2)$ divergence in the XC kernel for small vectors q. This…
Electronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly revisit its definition and relation to…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
We discuss the exchange-correlation energy of a multicomponent (multi-valley) two-dimensional electron gas and show that an extension of the recent parametrisation of the exchange-correlation energy by Attacalite et al (Phys. Rev. Lett. 88,…
The correlation holes for densities of equal and opposite spin around a test electron are determined from the Schr\"{o}dinger equation with proper boundary conditions. The traditional "exchange" term follows from the boundary condition…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
We discuss a general form of the exchange energy for a homogeneous system of interacting electrons in two spatial dimensions which is particularly suited in the presence of a generic spin-orbit interaction. The theory is best formulated in…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
In this paper we present a new approach how to extract polarization-dependent exchange-correlation energy densities for two-dimensional systems from reference densities and energies of quantum dots provided by exact diagonalization.…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
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 study the exchange and correlation hole of the valence shell of second row atoms using variational Monte Carlo techniques, especially correlated estimates, and norm-conserving pseudopotentials. The well-known scaling of the valence shell…
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
We show that the parallel magnetic field-induced increase in the critical electron density for the Anderson transition in a strongly interacting two-dimensional electron system is caused by the effects of exchange and correlations. If the…
Electron correlation in solid has a major impact on material properties. However, it has been studied mainly by theory, with very limited direct experimental investigations. Here, we report the results of real-space measurement of dynamic…
It is shown that the equation of motion of the one-particle Green function of an interacting many-electron system is governed by a multiplicative time-dependent exchange-correlation potential, which is the Coulomb potential of a…