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On the time evolution of fermionic occupation numbers

C. Benavides-Riveros, M. Marques

The Journal of Chemical Physics, 151, 044112, (2019)

DOI: 10.1063/1.5109009

Download: BibTEX

We derive an approximate equation for the time evolution of the natural occupation numbers for fermionic systems. The evolution of such numbers is connected with the symmetry-adapted generalized Pauli exclusion principle, as well as with the evolution of the natural orbitals and a set of many-body relative phases. We then relate the evolution of these phases to a geometrical and a dynamical term attached to some of the Slater determinants appearing in the configuration-interaction expansion of the wave function. Our approach becomes exact for highly symmetric systems whenever the wave function possesses as many Slater determinants as independent occupation numbers.

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{"type":"article", "name":"c.benavides-riveros20197", "author":"C. Benavides-Riveros and M. Marques", "title":"On the time evolution of fermionic occupation numbers", "journal":"The Journal of Chemical Physics", "volume":"151", "OPTnumber":"4", "OPTmonth":"7", "year":"2019", "OPTpages":"044112", "OPTnote":"", "OPTkey":"slater determinant; time dependent formulation; configuration interaction; density functional theory; functions and functionals; quantum mechanical principles; Hilbert space; density-matrix; Schrodinger equations; nonequilibrium statistical mechanics", "DOI":"10.1063/1.5109009"}
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