Correlated and idempotent Dirac first-order density matrices with identical diagonal Fermion density: a route to extract a one-body potential energy in TDDFT
Correlated and idempotent Dirac first-order density matrices with identical diagonal Fermion density: a route to extract a one-body potential energy in TDDFT
Faculty of Sciences. Physics

article

2010
Basel
, 2010

Mathematics

Physics

Chemistry

Journal of mathematical chemistry. - Basel

47(2010)
:1
, p. 505-519

0259-9791

000273162000039

E

English (eng)

University of Antwerp

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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