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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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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.

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Authors and Affiliations

  1. Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba, 277-8581, Japan

    Yasutami Takada

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  1. Yasutami Takada
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Correspondence to Yasutami Takada.

Additional information

Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.

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Takada, Y. On-top density in the nonlinear metallic screening and its implication on the exchange-correlation energy functional. Eur. Phys. J. B 91, 189 (2018). https://doi.org/10.1140/epjb/e2018-90111-0

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  • DOI: https://doi.org/10.1140/epjb/e2018-90111-0

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