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Title
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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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Author
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Abstract
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| 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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Language
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English
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Source (journal)
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Journal of mathematical chemistry. - Basel
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Publication
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Basel
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2010
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ISSN
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0259-9791
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Volume/pages
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47
:1
(2010)
, p. 505-519
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ISI
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000273162000039
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Full text (Publisher's DOI)
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