The 2‐matrix of the spin‐polarized electron gas: contraction sum rules and spectral resolutions

Abstract

AbstractThe spin‐polarized homogeneous electron gas with densities ρ↑ and ρ↓ for electrons with spin ‘up’ (↑) and spin ‘down’ (↓), respectively, is systematically analyzed with respect to its lowest‐order reduced densities and density matrices and their mutual relations. The three 2‐body reduced density matrices γ↑↑, γ↓↓, γa are 4‐point functions for electron pairs with spins ↑↑, ↓↓, and antiparallel, respectively. From them, three functions G↑↑(x,y), G↓↓(x,y), Ga(x,y), depending on only two variables, are derived. These functions contain not only the pair densities according to g↑↑(r) = G↑uarr;(0,r), g↓↓(r) = G↓↓(0,r), ga(r) = Ga(0,r) with r = |r1 ‐ r2|, but also the 1‐body reduced density matrices γ↑ and γ↓ being 2‐point functions according to γs = ρsfs and fs(r) = Gss(r, ∞) with s = ↑,↓ and r = |r1 ‐ r′1|. The contraction properties of the 2‐body reduced density matrices lead to three sum rules to be obeyed by the three key functions Gss, Ga. These contraction sum rules contain corresponding normalization sum rules as special cases. The momentum distributions n↑(k) and n↓(k), following from f↑(r) and f↓(r) by Fourier transform, are correctly normalized through fs(0) = 1. In addition to the non‐negativity conditions ns(k),gss(r),ga(r) ≥ 0 [these quantities are probabilities], it holds ns(k) ≤ 1 and gss(0) = 0 due to the Pauli principle and ga(0) ≤ 1 due to the Coulomb repulsion. Recent parametrizations of the pair densities of the spin‐unpolarized homogeneous electron gas in terms of 2‐body wave functions (geminals) and corresponding occupancies are generalized (i) to the spin‐polarized case and (ii) to the 2‐body reduced density matrix giving thus its spectral resolutions.