A useful concept for finding numerically the dominant correlations of a given ground state in an interacting quantum lattice system in an unbiased way is the correlation density matrix (CDM). For two disjoint, separated clusters, it is defined to be the density matrix of their union minus the direct product of their individual density matrices and contains all the correlations between the two clusters. We show how to extract from the CDM a survey of the relative strengths of the system's correlations in different symmetry sectors and the nature of their decay with distance (power law or exponential), as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. To achieve this goal, we introduce a new method of analysing the CDM, termed the dominant operator basis (DOB) method, which identifies in an unbiased fashion a small set of operators for each cluster that serve as a basis for the dominant correlations of the system. We illustrate this method by analysing the CDM for a spinless extended Hubbard model that features a competition between charge density correlations and pairing correlations, and show that the DOB method successfully identifies their relative strengths and dominant correlators. To calculate the ground state of this model, we use the density matrix renormalization group, formulated in terms of a variational matrix product state (MPS) approach within which subsequent determination of the CDM is very straightforward. In an extended appendix, we give a detailed tutorial introduction to our variational MPS approach for ground state calculations for one-dimensional quantum chain models. We present in detail how MPSs overcome the problem of large Hilbert space dimensions in these models and describe all the techniques needed for handling them in practice.
We review recently introduced numerical methods for the unbiased detection of the order parameter and/or dominant correlations in many-body interacting systems, by using reduced density matrices. Most of the paper is devoted to the ‘quasi-degenerate density matrix’ (QDDM) which is rooted in Anderson's observation that the degenerate symmetry-broken states valid in the thermodynamic limit are manifested in finite systems as a set of low-energy ‘quasi-degenerate’ states (in addition to the ground state). This method, its original form due to Furukawa et al (2006 Phys. Rev. Lett. 96 047211 ), is given a number of improvements here, above all the extension from two-fold symmetry breaking to arbitrary cases. This is applied to two test cases: (1) interacting spinless hardcore bosons on the triangular lattice and (2) a spin-1/2 antiferromagnetic system at the percolation threshold. In addition, we survey a different method called the ‘correlation density matrix’, which detects (possibly long-range) correlations only from the ground state, but using the reduced density matrix from a cluster consisting of two spatially separated regions.
The method of correlated basis functions provides a means of systematically exploiting our intuitive understanding of real physical systems. Here we seek especially to develop a formalism for describing systems of strongly interacting fermions, for example, nuclei and liquid
He3, using a complete set of correlated functions ${\ensuremath{\Psi}}_{\mathrm{m}}=\frac{F{\ensuremath{\Phi}}_{\mathrm{m}}}{{({\ensuremath{\Phi}}_{\mathrm{m}}, {F}^{2}{\ensuremath{\Phi}}_{\mathrm{m}})}^{\frac{1}{2}}}$.
F is taken as a product of two-body factors, $\ensuremath{\Pi}{i<j}^{}[f({r}_{\mathrm{ij}})]$, the
f(rij) embodying at least the correlations arising from strong short-range repulsions; and ${{\ensuremath{\Phi}}_{\mathrm{m}}}$, a set of independent-particle-model functions which might serve as a basis in the absence of highly singular interactions. The matrix elements
Hmn,
Nmn of the Hamiltonian and identity operators with respect to the correlated basis ${{\ensuremath{\Psi}}_{\mathrm{m}}}$ are evaluated by generalization of cluster-expansion techniques developed originally for the calculation of the partition function of a classical imperfect gas and adapted to the quantum-mechanical many-body problem by Iwamoto and Yamada. Contributions to our expansions for the
Hmn are classified according to order of magnitude in the quantity $\ensuremath{\rho}\ensuremath{\omega}$, where $\ensuremath{\omega}=\ensuremath{\int}({f}^{2}(r)\ensuremath{-}1)d\mathrm{r}$ is a "correlation parameter" and $\ensuremath{\rho}$ the average particle density. To the extent that $|\ensuremath{\rho}\ensuremath{\omega}|$ is small, it provides a true expansion parameter. A detailed technical discussion of the cluster expansions is given, with special emphasis on their symmetry properties upon truncation. Although the many-body problem is soluble by simultaneous diagonalization of the matrices (
Hmn) and (
Nmn), it is preferable first to transform to an orthonormal basis of "unperturbed" correlated functions ${{\ensuremath{\Theta}}_{\mathrm{m}}}$ with respect to which the Hamiltonian and identity operators have the matrix representations (
Hmn) and $({N}_{\mathrm{mn}})=({\ensuremath{\delta}}_{\mathrm{mn}})$, and then to attempt the separate diagonalization of (
Hmn). In general, such a transformation is expedited by the L\"owdin procedure carried out to the desired order in $\ensuremath{\rho}\ensuremath{\omega}$. However, a Schmidt orthogonalization scheme might prove more advantageous in specific cases. Field-theoretic techniques (of both perturbative and nonperturbative nature) may be brought to bear in the diagonalization of (
Hmn). The inverse of the unitary transformation which takes the basis ${{\ensuremath{\Phi}}_{\mathrm{m}}}$ into the basis ${{\ensuremath{\Theta}}_{\mathrm{m}}}$, applied to the given singular Hamiltonian, leads---for any
F in the class considered---to a non-singular "effective Hamiltonian." Following this formal cue, we set out to construct explicitly a second-quantized effective Hamiltonian which generates the same matrix elements, to prescribed order in $\ensuremath{\rho}\ensuremath{\omega}$, when operating between independent-particle kets of the model occupation-number representation, as does the given Hamiltonian in the configuration-space representation, between the corresponding correlated functions of the L\"owdin basis. The quasiparticles described by this effective Hamiltonian interact via well-behaved two-body, three-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{},
Q-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{} potentials, in contrast to the highly singular two-body interactions of the real particles. For small $|\ensuremath{\rho}\ensuremath{\omega}|$, the effective two-body forces predominate. An avenue to deeper understanding of the applicability of the nuclear-shell model and the dressed-quasiparticle theory of liquid
He3 has been opened. This article treats only the formalism for a uniform extended medium. Numerical calculations, as well as the extension of the method to finite systems, will follow.
This work is devoted to the study, the development, and the application of a new systematic method yielding the dominant correlations that govern a quantum many-body state in an unbiased way. The dominant correlations between any two disjoint blocks of a system are extracted by performing a singular value decomposition of the correlation density matrix (CDM) between those blocks. We determine several mathematical properties and features of this method, in particular the consequences of the lattice symmetries or the symmetries intrinsic to the studied state on the singular values spectrum. We investigate the relation between the norm of the CDM – providing a natural measure of the total correlation between the two blocks – and the so-called mutual information, a quantity originally introduced in quantum information theory. This novel tool is utilized for sheding new light on the zero temperature physics of the spin-1/2 frustrated ferromagnetic J1–J2 Heisenberg chain in a magnetic field as well as on the low-energy physics of the spin-1/2 antiferromagnetic Heisenberg model on the two-dimensional kagomé lattice. The states are computed using exact diagonalization and the density matrix renormalization group procedure in the first case, and exact diagonalization only in the second case. This work is introduced in Chapter 1. The first model is then presented in Chapter 2. Chapter 3 introduces the CDM method, and Chapter 4 is devoted to the study of the kagomé antiferromagnet. In the J1–J2 chain, we reveal a vector chiral phase at low magnetic field and a sequence of multipolar Luttinger liquid phases at high field. We explicitly show that these multipolar phases result from the destabilization – driven by a locking mechanism – of the classical spiral ground state in the absence of magnetic field. This point of view is completely new: multipolar phases were known to be a possible destabilization of ferromagnetic phases, but they have never been reported as a destabilization of spiral states yet. Regarding the kagomé antiferromagnet, we address for the first time the question of the nature of the singlet states forming its quite dense singlet spectrum above the ground state. We show that some of these low-lying singlet states have large dimer correlations which do not seem to significantly decrease with the distance, moreover our CDM studies confirm that the dominant correlations in those singlet states are of the dimer-dimer type. Studies of Von Neumann block entropies reveal a very short correlation length on the one hand, and entropies that are roughly independent on the energy of the state under consideration on the other hand. The scenario of a valence bond crystal phase is investigated and the relevance of different kinds of crystals (from the literature or ad hoc) for reproducing the dimer correlations in the 36-site sample is probed.
A density-functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ as basic variable. A simple, explicit approximation to the interaction-energy functional $W[\ensuremath{\gamma}]$ of the Hubbard model is derived from exact dimer results, scaling properties of $W[\ensuremath{\gamma}]$ and known limits. Systematic tests on the one-dimensional chain show a remarkable agreement with the Bethe-ansatz exact solution for all interaction regimes and band fillings. New results are obtained for the ground-state energy and charge-excitation gap in two dimensions. A successful description of strong electron correlations within DFT is achieved.
As was repeatedly seen in the last chapter, for computing most of the usual matrix elements only a few of the many coordinates of an N -particle wavefunction are used, where due to the symmetry properties it is irrelevant which ones. Density matrices are a tool to extract the relevant information out of such monstrous constructs as are N -particle wavefunctions. (For reviews, see [Erdahl and Smith, 1987, Coleman, 1963, McWeeny, 1960]; in the text below we try to keep the notation as canonical as possible.) These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.