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Generalized Hartree-Fock Theory And The Hubbard Model

Volker Bach, Élliott H. Lieb, Jan Philip Solovej

Published Jan 1, 1994• 144 citations
OpenAlex

Abstract

: The familiar unrestricted Hartree-Fock variational principle is generalized to include quasi-free states. As we show, these are in one-to-one correspondence with the one-particle density matrices and these, in turn provide a convenient formulation of a generalized Hartree-Fock variational principle, which includes the BCS theory as a special case. While this generalization is not new, it is not well known and we begin by elucidating it. The Hubbard model, with its particle-hole symmetry, is well suited to exploring this theory because BCS states for the attractive model turn into usual HF states for the repulsive model. We rigorously determine the true, unrestricted minimizers for zero and for nonzero temperature in several cases, notably the half-filled band. For the cases treated here, we can exactly determine all broken and unbroken spatial and gauge symmetries of the Hamiltonian. This work was supported in part by Sonderforschungsbereich 288 of the Deutsche Forschungsgemeinschaft...

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FERROMAGNETISM OF THE HUBBARD MODEL AT STRONG COUPLING IN THE HARTREE–FOCK APPROXIMATION

VOLKER BACH, Élliott H. Lieb, MARCOS V. TRAVAGLIA

As a contribution to the study of the Hartree–Fock theory, we prove rigorously that the Hartree–Fock approximation to the ground state of the d-dimensional Hubbard model leads to saturated ferromagnetism when the particle density (more precisely, the chemical potential μ) is small and the coupling constant U is large, but finite. This ferromagnetism contradicts the known fact that there is no magnetization at low density, for any U, and thus shows that HF theory is wrong in this case. As in the usual Hartree–Fock theory, we restrict attention to Slater determinants that are eigenvectors of the z-component of the total spin, 𝕊z = ∑x nx,↑ - nx,↓, and we find that the choice 2𝕊z = N = particle number gives the lowest energy at fixed 0 < μ < 4d.

arXiv:cond-mat/0506695•Reviews in Mathematical Physics•Jun 1, 2006•12 citations
: The familiar unrestricted Hartree-Fock variational principle is generalized to include quasi-free states. As we show, these are in one-to-one correspondence with the one-particle density matrices and these, in turn provide a convenient formulation of a generalized Hartree-Fock variational principle, which includes the BCS theory as a special case. While this generalization is not new, it is not well known and we begin by elucidating it. The Hubbard model, with its particle-hole symmetry, is well suited to exploring this theory because BCS states for the attractive model turn into usual HF states for the repulsive model. We rigorously determine the true, unrestricted minimizers for zero and for nonzero temperature in several cases, notably the half-filled band. For the cases treated here, we can exactly determine all broken and unbroken spatial and gauge symmetries of the Hamiltonian. This work was supported in part by Sonderforschungsbereich 288 of the Deutsche Forschungsgemeinschaft...
Extensions of the Hartree-Fock-Bogoliubov theory are worked out which are tailored for, (i) the consistent evaluation of fluctuations and correlations and (ii) the restoration through projection of broken symmetries. For both purposes we rely on a single variational principle which optimizes the characteristic function. The Bloch equation is used as a constraint to define the equilibrium state, and the trial quantities are a density operator and a Lagrangian multiplier matrix which is akin to an observable. The conditions of stationarity are respectively a Schrödinger-like equation and a Heisenberg-- like equation with an imaginary time running backwards. General conditions for the trial spaces are stated that warrant the preservation of thermodynamic relations. When the trial spaces are chosen to be of the independent-quasi-particle type, the ensuing coupled equations provide an extension of the Hartree-Fock-Bogoliubov approximation, which optimizes the characteristic function. Variational expressions for thermodynamic quantities or characteristic functions are also obtained with projected trial states, whether an invariance symmetry is broken or not. In particular, the projection on even or odd particle number is worked out for a pairing Hamiltonian, which leads to new equations replacing the BCS ones. Qualitative differences between even and odd systems, depending on the temperature TTT, the level density and the strength of the pairing force, are investigated analytically and numerically.
In its original formulation, Lieb's variational principle holds for fermion systems with purely repulsive pair interactions. As a generalization we prove for both fermion and boson systems with semi-bounded Hamiltonian that the infimum of the energy over quasifree states coincides with the infimum over pure quasifree states. In particular, the Hamiltonian is not assumed to preserve the number of particles. To shed light on the relation between our result and the usual formulation of Lieb's variational principle in terms of one-particle density matrices, we also include a characterization of pure quasifree states by means of their generalized one-particle density matrices.
Abstract. A simple and commonly employed approximate technique with which one can examine spatially disordered systems when strong electronic correlations are present is based on the use of real-space unrestricted self-consistent Hartree-Fock wave functions. In such an approach the disorder is treated exactly while the correlations are treated approximately. In this report we critique the success of this approximation by making comparisons between such solutions and the exact wave functions for the Anderson-Hubbard model. Due to the sizes of the complete Hilbert spaces for these problems, the comparisons are restricted to small one-dimensional chains, up to ten sites, and a 4x4 two-dimensional cluster, and at 1/2 filling these Hilbert spaces contain about 63,500 and 166 million states, respectively. We have completed these calculations both at and away from 1/2 filling. This approximation is based on a variational approach which minimizes the Hartree-Fock energy, and we have completed comparisons of the exact and Hartree-Fock energies. However, in order to assess the success of this approximation in reproducing ground-state correlations we have completed comparisons of the local charge and spin correlations, including the calculation of the overlap of the Hartree-Fock wave functions with those of the exact solutions. We find that this approximation reproduces the local charge densities to quite a high accuracy, but that the local spin correlations, as represented by 〈Si · Sj〉, are not as well represented. In addition to these comparisons, we discuss the properties of the spin degrees of freedom in the HF approximation, and where in the disorderinteraction phase diagram such physics may be important. PACS numbers: 71.27.+a,71.23.-k,71.10.-wCritiquing HF for the Anderson-Hubbard Model 2 1.
A variational principle is formulated to determine the single-particle states, their pairing, and the occupation number distribution for a trial state vector of the Bardeen, Cooper, Schrieffer type. The equations which are derived generalize those of the Hartree-Fock method obtained with a Slater determinant trial wave function. It is pointed out that in a suitable representation the vacuum state of a general quasi-particle transformation has such a trial form which exhibits directly the pairing of single-particle states. Another variational principle determines the excitation energies.Two coupling cases are distinguished: the commutative case in which the self-consistent densities and energies are related to quantities which all commute, and the more general noncommutative case. The latter is of importance in critical-field phenomena. The equations for the commutative case can be written in a matrix form which retains its validity in the more general noncommutative case. The simple matrix commutator equations appear as direct generalizations of the density matrix form of the Hartree-Fock equations.The equations for small oscillations have an equally simple form. Their connection with a diagonal representation of the quasi-particle energies is exhibited in a way which remains valid in the general coupling case. The "unphysical" solutions are excluded by the supplementary condition. The contact with the Green's function approach is established. The generalized matrix form of the Green's function equations shows especially clearly the symmetry properties of the method.
A simple and commonly employed approximate technique with which one can examine spatially disordered systems when strong electronic correlations are present is based on the use of real-space unrestricted self-consistent Hartree-Fock wave functions. In such an approach the disorder is treated exactly while the correlations are treated approximately. In this report we critique the success of this approximation by making comparisons between such solutions and the exact wave functions for the Anderson-Hubbard model. Due to the sizes of the complete Hilbert spaces for these problems, the comparisons are restricted to small one-dimensional chains, up to ten sites, and a 4x4 two-dimensional cluster, and at 1/2 filling these Hilbert spaces contain about 63,500 and 166 million states, respectively. We have completed these calculations both at and away from 1/2 filling. This approximation is based on a variational approach which minimizes the Hartree-Fock energy, and we have completed comparisons of the exact and Hartree-Fock energies. However, in order to assess the success of this approximation in reproducing ground-state correlations we have completed comparisons of the local charge and spin correlations, including the calculation of the overlap of the Hartree-Fock wave functions with those of the exact solutions. We find that this approximation reproduces the local charge densities to quite a high accuracy, but that the local spin correlations, as represented by < S_i . S_j >, are not as well represented. In addition to these comparisons, we discuss the properties of the spin degrees of freedom in the HF approximation, and where in the disorder-interaction phase diagram such physics may be important.
As a contribution to the study of the Hartree–Fock theory, we prove rigorously that the Hartree–Fock approximation to the ground state of the d-dimensional Hubbard model leads to saturated ferromagnetism when the particle density (more precisely, the chemical potential μ) is small and the coupling constant U is large, but finite. This ferromagnetism contradicts the known fact that there is no magnetization at low density, for any U, and thus shows that HF theory is wrong in this case. As in the usual Hartree–Fock theory, we restrict attention to Slater determinants that are eigenvectors of the z-component of the total spin, 𝕊z = ∑x nx,↑ - nx,↓, and we find that the choice 2𝕊z = N = particle number gives the lowest energy at fixed 0 < μ < 4d.