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