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Accueil du site > Publications > Publications 2009 > On the exact treatment of Time Dependent Self-Interaction Correction

On the exact treatment of Time Dependent Self-Interaction Correction

J. Messud, P.M. Dinh, P.-G. Reinhard, and E. Suraud

par Mai Seve-Dinh - 2 décembre 2008

We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather involved symmetry condition amongst the orbitals is dealt with using two separate sets of (occupied) single-particle wavefunctions, related by a unitary transformation. The double-set TDSIC scheme is well suited for numerical implementation. We present results for laser-excited dynamics in a 1D model for a molecule and in fully fledged 3D calculations.