Related papers: Jellium surface energy beyond the local-density ap…
Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. We introduce a diagrammatic Monte Carlo technique based on algorithmic…
Experimental determination of absolute surface energies remains a challenge. We propose a simple method based on two independent measurements on 3D and 2D equilibrium shapes completed by the analysis of the thermal fluctuation of an…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given density…
A dynamical generalisation of the nonlocal coherent-potential approximation is derived based upon the functional integral approach to the interacting electron problem. The free energy is proven to be variational with respect to the…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
For the first time, we calculate the heating rate, attractive conservative and tangential dissipative fluctuation electromagnetic forces felt by a thick plate moving parallel to a closely spaced another plate in rest using a nonrelativistic…
We modify the "floating crystal" trial state for the classical Homogeneous Electron Gas (also known as Jellium), in order to suppress the boundary charge fluctuations that are known to lead to a macroscopic increase of the energy. The…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
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 consider non-relativistic electrons in one dimension with infinitely strong repulsive delta function interaction. We calculate the long-time, large-distance asymptotics of field-field correlators in the gas phase. The gas phase at low…
We derive a two-term asymptotic expansion for the exchange energy of the free electron gas on strictly tessellating polytopes and fundamental domains of lattices in the thermodynamic limit. This expansion comprises a bulk (volume-dependent)…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and…
The grand potential $\Omega$ and the response $R = - \partial \Omega /\partial x$ of a phase-coherent confined noninteracting electron gas depend sensitively on chemical potential $\mu$ or external parameter $x$. We compute their…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
We derive an approximate local density functional for the exchange-correlation energy to be used in density-functional calculations of two-dimensional systems. In the derivation we employ the Colle-Salvetti wave function within the scheme…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…