English

Time-dependent natural orbitals and occupation numbers

Materials Science 2012-12-27 v1 Strongly Correlated Electrons

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.

Cite

@article{arxiv.0807.2712,
  title  = {Time-dependent natural orbitals and occupation numbers},
  author = {H. Appel and E. K. U. Gross},
  journal= {arXiv preprint arXiv:0807.2712},
  year   = {2012}
}

Comments

5 pages, 5 figures

R2 v1 2026-06-21T11:01:33.494Z