On-top density in the nonlinear metallic screening and its implication on the exchange-correlation energy functional★
Institute for Solid State Physics, University of Tokyo,
a e-mail: email@example.com
Received in final form: 8 June 2018
Published online: 29 August 2018
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.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2018