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Article Dans Une Revue Annals of Physics Année : 2009

On the exact treatment of Time Dependent Self-Interaction Correction

Résumé

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.

Dates et versions

hal-00380071 , version 1 (29-04-2009)

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Citer

Jérémie Messud, Phuong Mai Dinh, P. -G. Reinhard, Eric Suraud. On the exact treatment of Time Dependent Self-Interaction Correction. Annals of Physics, 2009, 324 (4), pp.955-976. ⟨10.1016/j.aop.2008.12.001⟩. ⟨hal-00380071⟩
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