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

DOI10.1002/ANDP.200310068MaRDI QIDQ4458788zbMATH OpenOpenAlexFDO

Authors Paul Ziesche, Ferenc Tasnadi

Publication date 15 March 2004

Published in Annalen der Physik (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/cond-mat/0312519

zbMATH Keywords

lowest-order reduced densities and density matrices

Mathematics Subject Classification ID

Many-body theory; quantum Hall effect (81V70) Quantum equilibrium statistical mechanics (general) (82B10)

Abstract: The spin-polarized homogeneous electron gas with densities $h{o}_{u}parrow$ and $h{o}_{d}ownarrow$ 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 $gamm{a}_{uparrowuparrow}$, $gamm{a}_{downarrowdownarrow}$, $gamm{a}_a$ are 4-point functions for electron pairs with spins $uparrowuparrow$, $downarrowdownarrow$, and antiparallel, respectively. From them, three functions $G_{uparrowuparrow}(x,y)$, $G_{downarrowdownarrow}(x,y)$, $G_a(x,y)$, 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 $n_{u}parrow(k)$ and $n_{d}ownarrow(k)$, following from $f_{u}parrow(r)$ and $f_{d}ownarrow(r)$ by Fourier transform, are correctly normalized through $f_s(0)=1$. In addition to the non-negativity conditions $n_s(k),g_{ss}(r),g_a(r)geq0$ [these quantities are probabilities], it holds $n_s(k)leq1$ and $g_{ss}(0)=0$ due to the Pauli principle and $g_a(0)leq1$ 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.

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