Issue |
EPL
Volume 92, Number 2, October 2010
|
|
---|---|---|
Article Number | 23001 | |
Number of page(s) | 5 | |
Section | Atomic, Molecular and Optical Physics | |
DOI | https://doi.org/10.1209/0295-5075/92/23001 | |
Published online | 15 November 2010 |
Time-dependent natural orbitals and occupation numbers
1
Fritz-Haber-Institut der Max-Planck-Gesellschaft - Faradayweg 4-6, D-14195 Berlin, Germany, EU
2
Max-Planck-Institut für Mikrostrukturphysik - Weinberg 2, D-06120 Halle, Germany, EU
3
European Theoretical Spectroscopy Facility (ETSF)
a
appel@fhi-berlin.mpg.de
b
hardy@mpi-halle.de
Received:
3
June
2010
Accepted:
1
October
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.
PACS: 31.15.E- – Density-functional theory / 31.70.Hq – Time-dependent phenomena: excitation and relaxation processes, and reaction rates / 32.80.Qk – Coherent control of atomic interactions with photons
© EPLA, 2010
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