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On-top density in the nonlinear metallic screening and its implication on the exchange-correlation energy functional

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  • Yasutami Takada

    (Institute for Solid State Physics, University of Tokyo)

Abstract

In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter rs in the range 1−12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully constructed an alternative form of the exchange-correlation energy functional in the density functional theory by imposing the constraint due to the cusp theorem on the well-known Perdew–Burke–Ernzerhof (PBE) functional. Although PBE does not, our functional, referred to as the cusp-corrected PBE (ccPBE), reproduces the DMC data on n(0) in the entire range of rs.

Suggested Citation

  • Yasutami Takada, 2018. "On-top density in the nonlinear metallic screening and its implication on the exchange-correlation energy functional," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(8), pages 1-9, August.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:8:d:10.1140_epjb_e2018-90111-0
    DOI: 10.1140/epjb/e2018-90111-0
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