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Physics Letters

Approximations to the Dirac density matrix

K. J. Le Couteur, M.K. Roy

Published Jan 1, 1964• 4 citations
Publisher
DOI
10.1016/0031-9163(64)90790-5

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In density functional theory, the single-particle kinetic energy is still not known in an orbital-free form. The natural tool to calculate such kinetic energy for a given one-body potential V is the Dirac density matrix y. Here, by first taking solvable one-dimensional examples, and in particular the sech 2 (x) potential, forms for the Dirac density matrix are exhibited in terms of the potential.This in turn generates the Legendre transform of the single-particle kinetic energy. Finally, one-dimensional perturbation theory for the kinetic energy density, summed to all orders in V, is presented in the appendix.
Abstract The previous two chapters were devoted entirely to the concept of multiple scattering, the concept of structure constants, and approximations dealing with the problem of disorder. Since the same formal language was used for both ordered and disordered systems, it is now comparatively easy to discuss spectral densities quite generally. A spectral density is defined in terms of the imaginary part of a representation of a given resolvent. The configuration space representation of the resolvent of the (one-electron) Hamiltonian (see also Chapter 4), for example, yields the (second-order) Dirac density matrix γ(r, r′, ϵ).