Time-dependent natural orbitals and occupation numbers

H. Appel*, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

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-densitymatrix-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.

Original languageAmerican English
Article number23001
JournalLettere Al Nuovo Cimento
Volume92
Issue number2
DOIs
StatePublished - Oct 2010
Externally publishedYes

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