Exchange and correlation as a functional of the local density of states

Details Exchange and correlation as a functional of the local density of states Exchange and correlation as a functional of the local density of states

2003-09-22

arxiv.org/abs/cond-mat/0309507v2

Phys. Rev. B 69, 195101 (2004)

Physics

Condensed Matter

Materials Science

5 pages. Expanded version. Will appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.69.195101

A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first principles, based on the decomposition of the exchange-correlation hole in scattering states of different relative energies. In its practical Kohn-Sham-like form, the single-electron orbitals become the independent variables, and an explicit formula for the functional derivative is obtained.

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