System-adapted correlation energy density functionals from effective pair interactions

Abstract

We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These ideas are further clarified with simple physical examples. We then show that the proposed formalism can be combined with density functional theory to build system-adapted correlation energy functionals. A simple approximation for the unknown effective electron-electron interaction that enters in this combined approach is described, and results for the He series and for the uniform electron gas are briefly reviewed.

to appear in Phil. Mag. as part of Conference proceedings for the "Electron Correlations and Materials Properties", Kos Greece, July 5-9, 2004

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• Density functional theory with adaptive pair density
• Basic variables to be reproduced in the first-principles theory for superconductors: Fluctuation of the particle number
• Kohn-Sham calculations combined with an average pair-density functional theory