QMC-consistent static spin and density local field factors for the uniform electron gas

نویسندگان

چکیده

Analytic mathematical models for the static spin (${G}_{\ensuremath{-}}$) and density (${G}_{+}$) local field factors uniform electron gas (UEG) as functions of wave vector are presented. These closely fit recent quantum Monte Carlo (QMC) data satisfy exact asymptotic limits. A simple functional form ${G}_{\ensuremath{-}}$ is developed; same parametrized ${G}_{+}$ yields an improvement over previous work. The QMC-computed ${G}_{\ifmmode\pm\else\textpm\fi{}}$ consistent with a rapid crossover between theoretically derived small-$q$ large-$q$ expansions ${G}_{\ifmmode\pm\else\textpm\fi{}}$. completely determined by ${r}_{\mathrm{s}}$, UEG correlation energy per electron, on-top pair distribution function. We demonstrate their utility computing energies range densities. models, which hold extremely wide densities, recommended use in practical time-dependent theory calculations metallic systems. revised model susceptibility enhancement developed that fits QMC data, does not show ferromagnetic instability at low density.

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ژورنال

عنوان ژورنال: Physical review

سال: 2023

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.107.l201120