Self-interaction correction in a simple model

Phuong Mai Dinh (1, 2) , Jérémie Messud (1, 2) , P. -G. Reinhard (3) , Eric Suraud (1, 2)

1 AGR-LPT - Agrégats (LPT)
2 LPT - Laboratoire de Physique Théorique
3 Institut für Theoretische Physik

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 involved states and energy variance.

Domaines: Autre [cond-mat.other]

Phuong Mai Dinh, Jérémie Messud, P. -G. Reinhard, Eric Suraud. Self-interaction correction in a simple model. Physics Letters A, 2008, 372 (34), pp.5598-5602. ⟨10.1016/j.physleta.2008.06.069⟩. ⟨hal-00292442⟩