Time-dependent natural orbitals and occupation numbers
classification
❄️ cond-mat.mtrl-sci
cond-mat.str-el
keywords
numbersoccupationnaturalorbitalscasespinstrongtime
read the original 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.
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