相关论文: High-Level Correlated Approach to the Jellium Surf…

Local and semilocal density-functional approximations for the exchange-correlation energy fail badly in the zero-thickness limit of a quasi-two-dimensional electron gas, where the density variation is rapid almost everywhere. Here we show…

We generalize the uniform-gas correlation energy formalism of Singwi, Tosi, Land and Sjolander to the case of an arbitrary inhomogeneous many-particle system. For jellium slabs of finite thickness with a self-consistent LDA groundstate…

The ground states of the homogeneous electron gas and the homogeneous electron liquid are cornerstones in quantum physics and chemistry. They are archetypal systems in the regime of slowly varying densities in which the exchange-correlation…

For inhomogeneous interacting electronic systems under a time-dependent electromagnetic perturbation, we derive the linear equation for response functions in a quantum mechanical manner. It is a natural extension of the original…

A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…

Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…

The inhomogeneous Singwi, Tosi, Land and Sjolander (ISTLS) correlation energy functional of Dobson, Wang and Gould [PRB {\bf 66} 081108(R) (2008)] has proved to be excellent at predicting correlation energies in semi-homogeneous systems,…

We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…

The recently derived Fourier--Matsubara expansion of imaginary--time correlation functions comprises an exact result of linear response theory for finite-temperature quantum many-body systems. In its density--density version, the expansion…

We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…

Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD)…

In a fixed-node diffusion Monte Carlo calculation of the total energy of jellium slabs, Acioli and Ceperley [Phys. Rev. B {\bf 54}, 17199 (1996)] reported jellium surface energies that at low electron densities were significantly higher…

We present a comprehensive analysis of the two-dimensional uniform electron gas (2D-UEG or more commonly 2DEG) at finite temperature, spanning a broad range of densities / coupling strengths ($0.01\le{r}_s\le20$) and temperatures /…

We apply the quantum Singwi-Tosi-Land-Sjolander (QSTLS) theory for a study of many-body effects in the quasi-two-dimensional (Q2D) electron liquid (EL) in GaAs/AlxGa1-xAs heterojunctions. The effect of the layer thickness is included…

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 new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…

The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…

Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…

A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…

The ground-state properties of superfluid nuclear systems with ^1S_0 pairing are studied within a local energy-density functional (LEDF) approach. A new form of the LEDF is proposed with a volume part which fits the Friedman- Pandharipande…