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Physical Review A

Large eigenvalue of the cumulant part of the two-electron reduced density matrix as a measure of off-diagonal long-range order

Alexandra E. Raeber, David A. Mazziotti

Published Nov 2, 2015• 32 citations
Publisher

Abstract

Off-diagonal long-range order (ODLRO) in the two-electron reduced density matrix (2-RDM) has long been recognized as a mathematical characteristic of conventional superconductors. The large eigenvalue of the 2-RDM has been shown to be a useful measure of this long-range order. The 2-RDM can be represented as the sum of a connected (cumulant) piece and an unconnected piece. In this work, we show that the cumulant 2-RDM also has a large eigenvalue in the limit of ODLRO. The largest eigenvalue of the cumulant 2-RDM, we prove, is bounded from above by $N$. In the limit of extreme pairing, such as Cooper pairing, the largest eigenvalue and the trace of the cumulant 2-RDM approach their extreme values of $N$ and $\ensuremath{-}N$, respectively. While the trace of the cumulant 2-RDM, which is computable from only a knowledge of the 1-RDM, can reflect ODLRO, it alone does not appear to be a sufficient criterion. The large eigenvalue of the cumulant 2-RDM, we show, implies the large eigenvalue of the 2-RDM and, hence, is a natural measure of ODLRO that vanishes in the mean-field limit.

DOI
10.1103/physreva.92.052502

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Off-diagonal long-range order (ODLRO) in the two-electron reduced density matrix (2-RDM) has long been recognized as a mathematical characteristic of conventional superconductors. The large eigenvalue of the 2-RDM has been shown to be a useful measure of this long-range order. The 2-RDM can be represented as the sum of a connected (cumulant) piece and an unconnected piece. In this work, we show that the cumulant 2-RDM also has a large eigenvalue in the limit of ODLRO. The largest eigenvalue of the cumulant 2-RDM, we prove, is bounded from above by NNN. In the limit of extreme pairing, such as Cooper pairing, the largest eigenvalue and the trace of the cumulant 2-RDM approach their extreme values of NNN and \ensuremath−N\ensuremath{-}N\ensuremath−N, respectively. While the trace of the cumulant 2-RDM, which is computable from only a knowledge of the 1-RDM, can reflect ODLRO, it alone does not appear to be a sufficient criterion. The large eigenvalue of the cumulant 2-RDM, we show, implies the large eigenvalue of the 2-RDM and, hence, is a natural measure of ODLRO that vanishes in the mean-field limit.
We present stochastic diagonalization results for the ground-state energy and the largest eigenvalue of the two-fermion density matrix of the BCS reduced Hamiltonian, the Hubbard model, and the Hubbard model with correlated hopping. The system-size dependence of this eigenvalue is used to study the existence of Off-Diagonal Long-Range Order in these models. We show that the model with correlated hopping and repulsive on-site interaction can exhibit Off-Diagonal Long-Range Order. Analytical results for some special limiting cases indicate that Off-Diagonal Long-Range Order not always implies superconductivity.
Characterizing the scaling with the total particle number (NNN) of the largest eigenvalue of the one-body density matrix (${\ensuremath{\lambda}}_{0}$) provides information on the occurrence of the off-diagonal long-range order (ODLRO) according to the Penrose-Onsager criterion. Setting ${\ensuremath{\lambda}}_{0}\ensuremath{\sim}{N}^{{\mathcal{C}}_{0}}$, then C0=1{\mathcal{C}}_{0}=1C0​=1 corresponds in ODLRO. The intermediate case, 0<C0<10<{\mathcal{C}}_{0}<10<C0​<1, corresponds in translational invariant systems to the power-law decaying of (nonconnected) correlation functions and it can be seen as identifying quasi-long-range order. The goal of the present paper is to characterize the ODLRO properties encoded in C0{\mathcal{C}}_{0}C0​ (and in the corresponding quantities ${\mathcal{C}}_{k\ensuremath{\ne}0}$ for excited natural orbitals) exhibited by homogeneous interacting bosonic systems at finite temperature for different dimensions in presence of short-range repulsive potentials. We show that ${\mathcal{C}}_{k\ensuremath{\ne}0}=0$ in the thermodynamic limit. In one dimension it is C0=0{\mathcal{C}}_{0}=0C0​=0 for nonvanishing temperature, while in three dimensions it is C0=1{\mathcal{C}}_{0}=1C0​=1 (C0=0{\mathcal{C}}_{0}=0C0​=0) for temperatures smaller (larger) than the Bose-Einstein critical temperature. We then focus our attention to D=2D=2D=2, studying the XYXYXY and the Villain models, and the weakly interacting Bose gas. The universal value of C0{\mathcal{C}}_{0}C0​ near the Berezinskii-Kosterlitz-Thouless temperature TBKT{T}_{\text{BKT}}TBKT​ is 7/87/87/8. The dependence of C0{\mathcal{C}}_{0}C0​ on temperatures between T=0T=0T=0 (at which C0=1{\mathcal{C}}_{0}=1C0​=1) and TBKT{T}_{\text{BKT}}TBKT​ is studied in the different models. An estimate for the (nonperturbative) parameter $\ensuremath{\xi}$ entering the equation of state of the two-dimensional Bose gases is obtained using low-temperature expansions and compared with the Monte Carlo result. We finally discuss a ``double jump'' behavior for C0{\mathcal{C}}_{0}C0​, and correspondingly of the anomalous dimension $\ensuremath{\eta}$, right below TBKT{T}_{\text{BKT}}TBKT​ in the limit of vanishing interactions.
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Strong electron correlation in materials is explored within a class of model Hamiltonians that treat only pair interactions between electrons. The model is unique among typical spin Hamiltonians in that it does not have an effective mean-field reference wave function. The ground-state wave functions from all Hamiltonians in the model have the same one-electron reduced density matrix (1-RDM); consequently, one-electron theories such as the Hartree–Fock and density functional theories are inapplicable. In contrast, the ground-state two-electron reduced density matrix (2-RDM) has a one-to-one mapping to the ground-state wave function. For a range of lattices including linear, ladder, and square topologies, we variationally compute the 2-RDM subject to constraints, known as N -representability conditions, that are necessary for the 2-RDM to represent an N -electron ensemble density matrix. We find that for all model Hamiltonians the 2-RDM is accurately computed as long as the D, Q, and G N -representability conditions are supplemented with the T 2 condition. Energies, orbital and geminal occupation numbers, and correlation functions are computed. The model has applications to superconductivity as well as more general pairing phenomena in electronic systems. Effective methods are needed to treat strong electron correlation arising in the study of materials including the study of high-temperature superconductivity and phase transitions.
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We propose a novel interpretation of the reduced density matrix (RDM) and its cumulant that combines linear and exponential parametrizations of the wavefunction. Any n-particle RDM can be written as a weighted average of "configuration interaction" amplitudes. The corresponding n-particle cumulant is represented in terms of two types of contributions: "connected" (statistical averages of substitution amplitudes) and "disconnected" (cross-correlations of substitution amplitudes). A diagonal element of n-RDM represents the average occupation number of the orbital n-tuple. The diagonal elements of 2- and 3-cumulants take particularly elegant forms in the natural spin-orbital basis: they represent the covariances (correlated fluctuations) of the occupation numbers of the orbital pair and triples, respectively. Thus, the diagonal elements of the cumulants quantify the correlation between the orbital occupation numbers. Our interpretation is used to examine the weak to strong correlation transition in the "two electrons in two orbitals" problem.