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

Yasutami Takada ()
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Yasutami Takada: Institute for Solid State Physics, University of Tokyo

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 8, 1-9

Abstract: 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.

Date: 2018
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DOI: 10.1140/epjb/e2018-90111-0

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