Berlin 2005 – scientific programme
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A: Atomphysik
A 10: Photoionisation II and Electron Correlation
A 10.7: Fachvortrag
Monday, March 7, 2005, 11:45–12:00, HU 3075
Towards a time-dependent density-matrix functional theory — •Heiko Appel and E.K.U. Gross — Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin
Starting with the BBGKY hierarchy for reduced-density matrices we present equations of motion for the natural spin-orbitals and their occupation numbers. We propose a local-density-type functional for the occurring cumulant terms in these equations. This approximation is based on Löwdin’s exact representation for correlated two-electron wave functions in terms of natural spin-orbitals and occupation numbers.
The time-evolution of the natural spin orbitals and of the corresponding occupation numbers is shown for fully correlated one-dimensional models of helium in a laser pulse and for stretched H2.