Time-dependent natural orbitals and occupation numbers

Abstract

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.

5 pages, 5 figures

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• Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
• Reduced Density Matrix Functional for Many-Electron Systems
• Discontinuity of the chemical potential in reduced-density-matrix-functional theory
• Femtosecond laser pulse shaping for enhanced ionization

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