Simple self-interaction correction to random-phase-approximation-like correlation energies

Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects.

Starting from the general expression for the ground state correlation energy in the adiabatic-connection fluctuation-dissipation theorem (ACFDT) framework, it is shown that the dielectric matrix formulation, which is usually applied to calculate the direct random phase approximation (dRPA) correlation energy, can be used for alternative RPA expressions including exchange effects. Within this fa...

Self-interaction correction in a simple model

We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range interaction for which full Hartree-Fock can easily be computed as a benchmark. The model allows to shed some light on the balance between orthonormality of the invo...

Electron correlation beyond the local density approximation: self-interaction correction in gadolinium.

We report on detailed first-principles calculations which focus on the magnetic and structural properties of the (0001) surface of gadolinium. The electronic correlation within the localized 4f states is treated within the self-interaction correction (SIC), thus going beyond the local spin-density approximation. The ferromagnetic ground state is predicted correctly if the SIC is applied; the ef...

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation.

Self-consistent correlation potentials for H(2) and LiH for various inter-atomic separations are obtained within the random phase approximation (RPA) of density functional theory. The RPA correlation potential shows a peak at the bond midpoint, which is an exact feature of the true correlation potential, but lacks another exact feature: the step important to preserve integer charge on the atomi...