On-Top Density in the Nonlinear Metallic Screening and its Implication on the Exchange-Correlation Energy Functional
Materials Science
2018-07-18 v1 Chemical Physics
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 r_s 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 r_s.
Keywords
Cite
@article{arxiv.1807.05481,
title = {On-Top Density in the Nonlinear Metallic Screening and its Implication on the Exchange-Correlation Energy Functional},
author = {Yasutami Takada},
journal= {arXiv preprint arXiv:1807.05481},
year = {2018}
}
Comments
9 pages, 4 figures