Simplification of the time-dependent generalized self-interaction correction method using two sets of orbitals : Application of the optimized effective potential formalism

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

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

We propose a simplification of the full "2 sets" Time dependent Self Interaction Correction (TD-SIC) method, applying the Optimized Effective Potential (OEP) method. The new resulting scheme is called time-dependent "Generalized SIC-OEP". A straightforward approximation, using the spatial localization of one set of orbitals, leads to the "Generalized SIC-Slater" formalism. We show that it represents a great improvement compared to the traditional SIC-Slater/KLI formalisms.

Domaines: Agrégats Moléculaires et Atomiques [physics.atm-clus]; Physique Quantique [quant-ph]

Jérémie Messud, Phuong Mai Dinh, P. -G. Reinhard, Eric Suraud. Simplification of the time-dependent generalized self-interaction correction method using two sets of orbitals : Application of the optimized effective potential formalism. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2009, 80 (4), pp.044503. ⟨10.1103/PhysRevA.80.044503⟩. ⟨hal-00414694⟩