Related papers: Jellium surface energy beyond the local-density ap…
We resolve the long-standing controversy over the surface energy of simple metals: Density functional methods that require uniform-electron-gas input agree with each other at many levels of sophistication, but not with high-level correlated…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
We calculate the short-range exchange-correlation energy of the uniform electron gas with two modified electron-electron interactions. While the short-range exchange functionals are calculated analytically, Coupled-Cluster and…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of 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…
We prove a rigorous lower bound on the correlation energy of interacting fermions in the mean-field regime for a wide class of singular interactions, including the Coulomb potential. Combined with the upper bound obtained in…
We study the energy distribution in the extended resonant level model at equilibrium. Previous investigations [Phys. Rev. B {\bf 89}, 161306 (2014), Phys. Rev. B {\bf 93}, 115318 (2016)] have found, for a resonant electronic level…
The fully self-consistent GW approximation is an established method for electronic structure calculations. Its most serious deficiency is known to be an incorrect prediction of the dielectric response. In this work we examine the GW…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
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…
When two elastic solids with randomly rough surfaces are brought in contact, a very inhomogeneous stress distribution sigma(x) will occur at the interface. Here I study the elastic energy and the correlation function <sigma(q)sigma(-q)>,…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…
The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations…
We report many-body calculations of the self-energy and lifetime of Shockley and image states on the (100) and (111) surfaces of Cu that go beyond the $GW$ approximation of many-body theory. The self-energy is computed in the framework of…
We report the first three-dimensional wavevector analysis of the jellium exchange-correlation (xc) surface energy in the random-phase approximation (RPA). The RPA accurately describes long-range xc effects which are challenging for…
For the $S$ states of two-electron atoms, we introduce an exact and unique factorization of the internal eigenfunction in terms of a marginal amplitude, which depends functionally on the electron-nucleus distances $r_1$ and $r_2$, and a…
The correlation energy of the homogeneous electron gas is evaluated by solving the Bethe-Salpeter equation (BSE) beyond the Tamm-Dancoff approximation for the electronic polarisation propagator. The BSE is expected to improve upon the…