Electronic structure via potential functional approximations

Details Electronic structure via potential functional approximations Electronic structure via potential functional approximations

2011-02-17

arxiv.org/abs/1102.3638v2

Phys. Rev. Lett. 106, 236404 (2011)

Physics

Condensed Matter

Other Condensed Matter

Scientific paper

10.1103/PhysRevLett.106.236404

The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the non-interacting kinetic energy needed for orbital-free Kohn-Sham calculations.

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