Related papers: $GW$ self-screening error and its correction using…
We describe a variational procedure for calculating the energy of an electron gas in which the long-range Coulomb interaction is truncated by the screening effect of a nearby metallic gate. We use this procedure to compute the quantum…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
The many-body theory of interacting electrons poses an intrinsically difficult problem that requires simplifying assumptions. For the determination of electronic screening properties of the Coulomb interaction, the Random Phase…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
We consider a screened Coulomb interaction between electrons in graphene and determine their dynamic response functions, such as a longitudinal and a transverse electric conductivity and a polarization function and compare them to the…
We non-perturbatively analyze the effect of electron-electron interactions on weak localization (WL) in relatively short metallic conductors with a tunnel barrier. We demonstrate that the main effect of interactions is electron dephasing…
Density functional theory augmented with a Hubbard correction (DFT+U) is widely used to treat localized electronic states, but its predictions are often sensitive to the choice of the local projection space defining the correlated subspace.…
A linear-response method to calculate the effective Coulomb interaction ($U$) between closed-shell localized electrons is suggested and applied to the $3d$ closed-shell systems (Cu, Zn, and ZnO) based on plane-wave basis density-functional…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
We point out that confusion sometimes arises when using a chemical potential in plasma with Coulomb interactions. The results of our consideration are applied to the discussion of nuclear reactions screening. Finally, we present a…
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three {\em non-empirical}…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
In the full quantum theory, the energy of a many-body quantum system with a given one-body density is described by the Levy-Lieb functional. It is exact, but very complicated to compute. For practical computations, it is useful to introduce…
The Fermi-L\"owdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to…
Symmetry is a cornerstone of quantum mechanics and materials theory, underpinning the classification of electronic states and the emergence of complex phenomena such as magnetism and superconductivity. While symmetry breaking in density…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…