Time-dependent density-functional theory with self-interaction correction

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 discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation scheme using two sets of wavefunctions is proposed and applied to laser excitation with subsequent ionization of a dimer molecule.

Domaines: Autre [cond-mat.other]

Jérémie Messud, Phuong Mai Dinh, P. -G. Reinhard, Eric Suraud. Time-dependent density-functional theory with self-interaction correction. Physical Review Letters, 2008, 101 (9), pp.096404. ⟨10.1103/PhysRevLett.101.096404⟩. ⟨hal-00317869⟩