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

TL;DR

This paper systematically analyzes the spin-polarized electron gas using reduced density matrices, deriving sum rules and spectral resolutions that extend previous unpolarized models to include spin polarization effects.

Contribution

It introduces a comprehensive analysis of the 2-matrix for spin-polarized electron gases, including new sum rules and spectral resolutions that generalize existing unpolarized models.

Findings

Derived contraction sum rules for the 2-matrix functions.

Established normalization and positivity conditions for momentum distributions.

Generalized pair density parametrizations to spin-polarized cases.

Abstract

The spin-polarized homogeneous electron gas with densities $\rho_\uparrow$ and $\rho_\downarrow$ for electrons with spin `up' ($\uparrow$) and spin `down' ($\downarrow$), 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 $\gamma_{\uparrow\uparrow}$, $\gamma_{\downarrow\downarrow}$, $\gamma_a$ are 4-point functions for electron pairs with spins $\uparrow\uparrow$, $\downarrow\downarrow$, and antiparallel, respectively. From them, three functions $G_{\uparrow\uparrow}(x,y)$, $G_{\downarrow\downarrow}(x,y)$, $G_a(x,y)$, depending on only two variables, are derived. These functions contain not only the pair densities but also the 1-body reduced density matrices. The contraction properties of the 2-body reduced density matrices lead to three sum rules to be obeyed by the three key functions $G_{ss}$, $G_a$. These contraction sum rules contain corresponding normalization sum rules as special cases. The momentum distributions $n_\uparrow(k)$ and $n_\downarrow(k)$, following from $f_\uparrow(r)$ and $f_\downarrow(r)$ by Fourier transform, are correctly normalized through $f_s(0)=1$. In addition to the non-negativity conditions $n_s(k),g_{ss}(r),g_a(r)\geq 0$ [these quantities are probabilities], it holds $n_s(k)\leq 1$ and $g_{ss}(0)=0$ due to the Pauli principle and $g_a(0)\leq 1$ 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.