Berlin 2014 – wissenschaftliches Programm

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A: Fachverband Atomphysik

A 40: Interaction with strong or short laser pulses III

A 40.2: Vortrag

Donnerstag, 20. März 2014, 14:15–14:30, BEBEL E34

Challenges in the application of time-dependent renormalized natural orbital theory (TDRNOT) — •Julius Rapp, Martins Brics, and Dieter Bauer — Institut für Physik, Universität Rostock

Time-dependent renormalized natural orbital theory (TDRNOT) is a promising approach to describe correlated electron quantum dynamics, even beyond linear response. It has been shown that it captures phenomena [1] utterly unaccessible by time-dependent density functional theory (TDDFT) using practicable and known exchange-correlation functionals.

After an introduction to TDRNOT, we address current challenges in the numerical solution of the TDRNOT equations of motion for the renormalized natural orbitals. In particular, we investigate the effect of (1) the truncation to a finite number of orbitals and (2) the splitting of the time propagator. Despite these two major issues, TDRNOT results for the widely-used one-dimensional helium model (in both singlet and triplet configuration) are clearly superior to those obtained by any practicable TDDFT approach [2].

[1] M. Brics, D. Bauer, Phys. Rev. A 88, 052514 (2013).

[2] J. Rapp, M. Brics, D. Bauer (submitted).