Time-dependent natural orbitals and occupation numbers

Details Time-dependent natural orbitals and occupation numbers Time-dependent natural orbitals and occupation numbers

2008-07-17

arxiv.org/abs/0807.2712v1

Physics

Condensed Matter

Materials Science

5 pages, 5 figures

Scientific paper

We report equations of motion for the occupation numbers of natural spin orbitals and show that adiabatic extensions of common functionals employed in ground-state reduced-density-matrix-functional theory have the shortcoming of leading always to occupation numbers which are independent of time. We illustrate the exact time-dependence of the natural spin orbitals and occupation numbers for the case of electron-ion scattering and for atoms in strong laser fields. In the latter case, we observe strong variations of the occupation numbers in time.

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