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

DOI10.1140/EPJB/E2018-90111-0MaRDI QIDQ6163669zbMATH OpenOpenAlexFDO

Authors Yasutami Takada

Publication date 26 July 2023

Published in The European Physical Journal B. Condensed Matter and Complex Systems (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1807.05481

Mathematics Subject Classification ID

Statistical mechanics of gases (82D05)

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.

Recommendations

• The Lieb-Oxford lower bounds on the Coulomb energy, their importance to electron density functional theory, and a conjectured tight bound on exchange
• Exchange-correlation potential in the density functional method
• Self-interaction correction with an explicitly density-dependent functional
• Explicit energy density functional for the Crandall two-electron model atom with harmonic confinement and inverse square law inter-particle repulsion
• Exchange-correlation functionals from the identical-particle Ornstein-Zernike equation: Basic formulation and numerical algorithms

Cites work

• On the eigenfunctions of many-particle systems in quantum mechanics

Cited in

(4)

• The Lieb-Oxford lower bounds on the Coulomb energy, their importance to electron density functional theory, and a conjectured tight bound on exchange
• Exchange-correlation functionals from the identical-particle Ornstein-Zernike equation: Basic formulation and numerical algorithms
• Special issue in honor of Eberhard K.U. Gross for his 65th birthday
• Next-order correction to the Dirac exchange energy of the free electron gas in the thermodynamic limit and generalized gradient approximations

This page was built for publication: On-top density in the nonlinear metallic screening and its implication on the exchange-correlation energy functional

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6163669)