The reduced density matrix of an interacting system can be used as the basis for a truncation scheme, or in an unbiased method to discover the strongest kind of correlation in the ground state. In this paper, we investigate the structure of the many-body fermion density matrix of a small cluster in a square lattice. The cluster density matrix is evaluated numerically over a set of finite systems, subject to nonsquare periodic boundary conditions given by the lattice vectors ${\mathbf{R}}_{1}\ensuremath{\equiv}({R}_{1x},{R}_{1y})$ and ${\mathbf{R}}_{2}\ensuremath{\equiv}({R}_{2x},{R}_{2y})$. We then approximate the infinite-system cluster density-matrix spectrum by averaging the finite-system cluster density matrix (i) over degeneracies in the ground state, and orientations of the system relative to the cluster, to ensure it has the proper point-group symmetry; and (ii) over various twist boundary conditions to reduce finite size effects. We then compare the eigenvalue structure of the averaged cluster density matrix for noninteracting and strongly interacting spinless fermions, as a function of the filling fraction
n, and discuss whether it can be approximated as being built up from a truncated set of single-particle operators.
Building upon an analytical technique introduced by Chung and Peschel [Phys. Rev. B 64, 064412 (2001)], we calculated the many-body density matrix ${\ensuremath{\rho}}_{B}$ of a finite block of B sites within an infinite system of free spinless fermions in arbitrary dimensions. In terms of the block Green function matrix G (whose elements are ${G}_{\ifmmode \bar{\imath}\else \={\i}\fi{}j}=〈{c}_{i}^{\ifmmode\dagger\else\textdagger\fi{}}{c}_{j}〉,$ where ${c}_{i}^{\ifmmode\dagger\else\textdagger\fi{}}$ and
cj are fermion creation and annihilation operators acting on sites i and j within the block, respectively), the density matrix can be written as ${\ensuremath{\rho}}_{B}=\mathrm{det}(1\ensuremath{-}G)\mathrm{exp}({\ensuremath{\sum}}_{\mathrm{ij}}[\mathrm{ln}G(1\ensuremath{-}{G)}^{\ensuremath{-}1}{]}_{\mathrm{ij}}{c}_{i}^{\ifmmode\dagger\else\textdagger\fi{}}{c}_{j}).$ Our results suggest that Hilbert space truncation schemes should retain the states created by a subset of the ${c}_{i}^{\ifmmode\dagger\else\textdagger\fi{}}$'s (in any combination), rather than selecting eigenvectors of ${\ensuremath{\rho}}_{B}$ independently based on the eigenvalue.
Building upon an analytical technique introduced by Chung and Peschel [M. Chung and I. Peschel, Phys. Rev. B 64, art. 064412 (2001)], we calculated the density matrix rho_B of a finite block of B sites within an infinite system of free spinless fermions. In terms of the block Green function matrix G (whose elements are G_ij = < c_i^+ c_j>, where c_i^+ and c_j are fermion creation and annihilation operators acting on sites i and j within the block respectively), the density matrix can be written as rho_B = det(1 - G) exp[ sum_ij (log G(1 - G^{-1})_ij c_i^+ c_j]. Implications of such a result to Hilbert space truncation for real-space renormalization schemes is discussed.
Abstract The modeling of out-of-equilibrium many-body quantum systems requires to go beyond low-energy physics and single or few bodies densities of states. Many-body localization, presence or lack of thermalization and quantum chaos are examples of phenomena in which states at different energy scales, including highly excited ones, contribute to dynamics and therefore affect the system’s properties. Quantifying these contributions requires the many-body density of states (MBDoS), a function whose calculation becomes challenging even for non-interacting identical particles due to the difficulty to enumerate accessible states while enforcing the exchange symmetry. In the present work, we introduce a new approach to evaluate the MBDoS in the general case of non-interacting systems of identical quantum particles. The starting point of our method is the principal component analysis of a filling matrix F describing how N particles can be distributed into L single-particle energy levels. We show that the many body spectrum can be expanded as a weighted sum of singular vectors of the filling matrix. The weighting coefficients only involve renormalized energies obtained from the single body spectrum. We illustrate our method in two classes of problems that are mapped into spinless fermions : (i) non-interacting electrons in a homogeneous tight-binding model in 1D and 2D, and (ii) interacting spins in a chain under a transverse field.
A density-functional theory for many-body lattice models is considered in which the single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy functional $W[{\ensuremath{\gamma}}_{\mathrm{ij}}].$ $W[{\ensuremath{\gamma}}_{\mathrm{ij}}]$ is expressed as the sum of Hartree-Fock energy ${E}_{\mathrm{HF}}[{\ensuremath{\gamma}}_{\mathrm{ij}}]$ and the correlation energy ${E}_{C}[{\ensuremath{\gamma}}_{\mathrm{ij}}].$ Exact results are obtained for ${E}_{C}({\ensuremath{\gamma}}_{12})$ of the Hubbard model on various periodic lattices, where ${\ensuremath{\gamma}}_{\mathrm{ij}}={\ensuremath{\gamma}}_{12}$ for all nearest neighbors i and j. The functional dependence of ${E}_{C}({\ensuremath{\gamma}}_{12})$ is analyzed by varying the number of sites
Na, band filling
Ne, and lattice structure. The infinite one-dimensional chain and one-, two-, or three-dimensional finite clusters with periodic boundary conditions are considered. The properties of ${E}_{C}({\ensuremath{\gamma}}_{12})$ are discussed in the limits of weak $({\ensuremath{\gamma}}_{12}\ensuremath{\simeq}{\ensuremath{\gamma}}_{12}^{0})$ and strong $({\ensuremath{\gamma}}_{12}\ensuremath{\simeq}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}})$ electronic correlations, and in the crossover region $({\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}}<~{\ensuremath{\gamma}}_{12}<~{\ensuremath{\gamma}}_{12}^{0}).$ Using an appropriate scaling we observe that ${\ensuremath{\varepsilon}}_{C}{(g}_{12}{)=E}_{C}{/E}_{\mathrm{HF}}$ has a pseudo-universal behavior as a function of ${g}_{12}=({\ensuremath{\gamma}}_{12}\ensuremath{-}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}})/({\ensuremath{\gamma}}_{12}^{0}\ensuremath{-}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}}).$ The fact that ${\ensuremath{\varepsilon}}_{C}{(g}_{12})$ depends weakly on
Na, Ne, and lattice structure suggests that the correlation energy of extended systems could be obtained quite accurately from finite-cluster calculations. Finally, the behaviors of ${E}_{C}({\ensuremath{\gamma}}_{12})$ for repulsive
(U>0) and attractive
(U<0) interactions are contrasted.
The microscopic study of the two-body density matrix ${\mathrm{\ensuremath{\rho}}}_{2}$(
r1,
r2,${\mathbf{r}}_{1}^{\ensuremath{'}}$,${\mathbf{r}}_{2}^{\ensuremath{'}}$) initiated for uniform Bose fluids in an earlier paper is continued for the Fermi case. We present formal results on the structure of the generalized momentum distribution n(p,q)=${\mathrm{\ensuremath{\Sigma}}}_{\mathbf{k}\mathbf{\^{}}}$〈\ensuremath{\Psi}|${\mathrm{a}}_{\mathbf{k}\mathbf{\^{}}+\mathbf{q}}^{\mathrm{\ifmmode\dagger\else\textdagger\fi{}}}$${\mathrm{a}}_{\mathbf{p}\mathbf{\^{}}\mathrm{\ensuremath{-}}\mathbf{q}}^{\mathrm{\ifmmode\dagger\else\textdagger\fi{}}}$
apˆakˆ|\ensuremath{\Psi}〉, and its Fourier inverse ${\mathrm{\ensuremath{\rho}}}_{2}$(
r1,
r2,${\mathbf{r}}_{1}^{\ensuremath{'}}$,
r2)\ensuremath{\equiv}${\mathrm{\ensuremath{\rho}}}_{2}$(
r1,
r2,${\mathbf{r}}_{1}^{\ensuremath{'}}$), based on a variational ground-state wave function of Jastrow-Slater form. The structural relations are inferred from the cluster expansions of these objects, from the asymptotic condition relating ${\mathrm{\ensuremath{\rho}}}_{2}$(
r1,
r2,${\mathbf{r}}_{1}^{\ensuremath{'}}$) to the particle density and the one-body density matrix ${\mathrm{\ensuremath{\rho}}}_{1}$(
r1,${\mathbf{r}}_{1}^{\ensuremath{'}}$), and from formal diagrammatic connections with the Bose problem. The two-body density-matrix elements ${\mathrm{\ensuremath{\rho}}}_{2}$(
r1,
r2,${\mathbf{r}}_{1}^{\ensuremath{'}}$) are thereby expressed in closed form in terms of certain sums of irreducible cluster diagrams. Some of these diagram sums are familiar from the analogous theory of the one-body density matrix; all can be evaluated quantitatively by solving a set of Fermi-hypernetted-chain (FHNC) equations. Upon invoking the sequential relation between ${\mathrm{\ensuremath{\rho}}}_{2}$(
r1,
r2,${\mathbf{r}}_{1}^{\ensuremath{'}}$) and ${\mathrm{\ensuremath{\rho}}}_{1}$(
r1,${\mathbf{r}}_{1}^{\ensuremath{'}}$), the corresponding result for the generalized momentum distribution n(p,q) effects a resolution into contributions from various scattering processes occurring in the many-body medium, specified by form factors that are susceptible to FHNC evaluation. This decomposition is comparable to that derived earlier for the Bose-fluid ground state but is complicated by contributions from exchange scattering and by a dynamically dressed Pauli kinematic correction. Silver has proposed a simple expression for the generalized momentum distribution n(p,q), a function which plays an essential role in his theory of final-state effects in deep-inelastic neutron scattering from the helium liquids. Based on the present microscopic treatment, the quality of Silver's estimate is assessed for the case of normal liquid
He3, by evaluating the necessary distribution functions and form factors within the FHNC/0 approximation.