Correlated and idempotent Dirac first-order density matrices with identical diagonal Fermion density: a route to extract a one-body potential energy in TDDFT |
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Authors: | Thomas A. Niehaus N. H. March S. Suhai |
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Affiliation: | 1.Bremen Center for Computational Materials Science,University of Bremen,Bremen,Germany;2.Department of Molecular Biophysics,German Cancer Research Center,Heidelberg,Germany;3.Department of Physics,University of Antwerp,Antwerp,Belgium;4.Oxford University,Oxford,England, UK |
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Abstract: | After a brief introduction to the use of the idempotent Dirac first-order density matrix (DM), its time-dependent generalization is considered. Special attention is focused on the equation of motion for the time-dependent DM, which is characterized by the one-body potential V(r, t) of time-dependent density functional theory. It is then shown how the force –∇ V(r, t) can be extracted explicitly from this equation of motion. Following a linear-response treatment in which a weak potential V(r, t) is switched on to an initially uniform electron gas, the non-linear example of the two-electron spin-compensated Moshinsky atom is a further focal point. We demonstrate explicitly how the correlated DM for this model can be constructed from the idempotent Dirac DM, in this time-dependent example. |
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