相关论文: Local density approximation for long-range or for …

Strong short ranged positional correlations involving counterions can induce a net attractive force between negatively charged strands of DNA, and lead to the formation of ion pairs in dilute ionic solutions. But the long range of the…

A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…

We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…

In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…

We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…

It is known that homogeneous distribution of particles in Coulomb-like systems can be unstable, and spatially inhomogeneous structures can be formed. A simple method for describing such inhomogeneous systems and obtaining spacial…

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…

The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…

The effective action for the charge density and the photon field is proposed as a generalization of the density functional. A simple definition is given for the density functional, as the functional Legendre transform of the generator…

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…

We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…

An approximation for the unknown two-electron wavefunctions (geminals) of the interacting uniform electron gas is found, starting from the effective screened Coulomb potential proposed by Overhauser [Can. J. Phys. 73, 683 (1995)]. The…

While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…

The Coulomb log (log {\Lambda}) approximation is widely used to approximate electron transport coefficients in dense plasmas. It is a classical approximation to the momentum transport cross section. The accuracy of this approximation for…

We investigate the extended Hubbard model as an approximation to the local and spatial entanglement of a one-dimensional chain of nanostructures where the particles interact via a long range interaction represented by a `soft' Coulomb…

The knowledge of a series expansion of the equation of state provides a deep insight into the physical nature of a quantum system. Starting from a generic ``perturbative'' equation of state of a homogeneous ultracold gas we make predictions…

Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…

The spectral function for finite nuclei is computed within the framework of the Local Density Approximation, starting from nuclear matter spectral functions obtained with a realistic nucleon-nucleon interaction. The spectral function is…

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…

In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…