On the exact treatment of Time Dependent Self-Interaction Correction

Details On the exact treatment of Time Dependent Self-Interaction Correction On the exact treatment of Time Dependent Self-Interaction Correction

2008-11-18

arxiv.org/abs/0811.2856v1

Ann. Phys. (N.Y.) 324 (2009) 955

Physics

Quantum Physics

33 pages, 6 figures, 46 references

Scientific paper

10.1016/j.aop.2008.12.001

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.

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