Related papers: Long-range correlation energies calculations for $…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
Representing polyether-salt systems by chains of interacting coordination shells, defined by the cation and by its nearest ligands, we derive the interaction potential between closest shells -- the inter-shells potential -- in terms of…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
Energies of a certain class of fullerene molecules (elongated, contracted, and regular icosahedral fullerenes) are numerically calculated using a microscopic description of carbon-carbon bonding. It is shown how these results can be…
A new model with a new Hamiltonian is offered as the means for studying properties of a system of strongly correlated electrons. Consideration of the simplest possible situation, namely a system on non-interacting electrons in a two-leg…
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…
We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation-dissipation theorem approach. These variants differ in the way the exchange interactions are treated. One of these…
A general formalism is used to express the long-range potential energies in inverse powers of the separation distance between two like atomic or molecular systems with $P$ symmetries. The long-range molecular interaction coefficients are…
Certain classes of strongly correlated systems promise high thermopower efficiency, but a full understanding of correlation effects on the Seebeck coefficient is lacking. This is partly due to limitations of Boltzmann-type approaches. One…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
The dynamic response of an interacting electron system is determined by an extension of the relaxation-time approximation forced to obey local conservation laws for number, momentum and energy. A consequence of these imposed constraints is…
The exciton on a single polydiacetylene chain is considered in a Wannier approach, taking into account the surrounding polarizable medium. The electron-hole Coulomb interaction potential is explictly obtained for a quantum wire of circular…
We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
Considering the interactions of two arbitrary particles, we obtain an internal energy expression of the complex system having long-range interactions. Based on the postulate of "equal-probability principle" for all microstates, the…
Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…
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…
The interaction energy of the two-dimensional electron system in the region of fractional quantum Hall effect is considered within the Chern-Simons composite fermion approach. In the limit when Coulomb interaction is very small comparing to…