Theory Department
Max Planck Institute of Microstructure Physics
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Appel, H., Gross, E. K. U.

Time-dependent natural orbitals and occupation numbers
Europhysics Letters 92, (10),pp 23001/1-5 (2010)
Using the equations of motion for the occupation numbers of natural spin orbitals we show that adiabatic extensions of common functionals employed in ground-state reduced-density-matrix-functional theory have the shortcoming of leading to occupation numbers independent of time. We illustrate the exact time-dependence of the natural spin orbitals and occupation numbers for two strongly nonlinear cases, namely electron-ion scattering and atoms in strong laser fields. In the latter case, we observe strong variations of the occupation numbers in time.

TH-2010-55