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arXiv:2110.07422 · Physical review. B./Physical review. B

Density-matrix functional theory of the attractive Hubbard model: Statistical analogy of pairing correlations

T. S. Müller, G. M. Pastor

Published Dec 29, 2022• 0 citations
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Abstract

The ground-state properties of the Hubbard model with attractive local pairing interactions are investigated in the framework of lattice density-functional theory. A remarkable correlation is revealed between the interaction-energy functional $W[\mathbit{\ensuremath{\eta}}]$ corresponding to the Bloch-state occupation-number distribution ${\ensuremath{\eta}}_{\ensuremath{\kappa}\ensuremath{\sigma}}$ and the entropy $S[\mathbit{\ensuremath{\eta}}]$ of a system of noninteracting fermions having the same ${\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}$. The relation between $W[\mathbit{\ensuremath{\eta}}]$ and $S[\mathbit{\ensuremath{\eta}}]$ is shown to be approximately linear for a wide range of ground-state representable occupation-number distributions ${\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}$. Taking advantage of this statistical analogy, a simple explicit ansatz for $W[\mathbit{\ensuremath{\eta}}]$ of the attractive Hubbard model is proposed, which can be applied to arbitrary periodic systems. The accuracy of this approximation is demonstrated by calculating the main ground-state properties of the model on several 1D and 2D bipartite and nonbipartite lattices and by comparing the results with exact diagonalizations.

DOI
10.1103/physrevb.106.245148

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The ground-state properties of the Hubbard model with attractive local pairing interactions are investigated in the framework of lattice density-functional theory. A remarkable correlation is revealed between the interaction-energy functional W[\mathbit\ensuremathη]W[\mathbit{\ensuremath{\eta}}]W[\mathbit\ensuremathη] corresponding to the Bloch-state occupation-number distribution \ensuremathη\ensuremathκ\ensuremathσ{\ensuremath{\eta}}_{\ensuremath{\kappa}\ensuremath{\sigma}}\ensuremathη\ensuremathκ\ensuremathσ​ and the entropy S[\mathbit\ensuremathη]S[\mathbit{\ensuremath{\eta}}]S[\mathbit\ensuremathη] of a system of noninteracting fermions having the same \ensuremathη\mathbitk\ensuremathσ{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}\ensuremathη\mathbitk\ensuremathσ​. The relation between W[\mathbit\ensuremathη]W[\mathbit{\ensuremath{\eta}}]W[\mathbit\ensuremathη] and S[\mathbit\ensuremathη]S[\mathbit{\ensuremath{\eta}}]S[\mathbit\ensuremathη] is shown to be approximately linear for a wide range of ground-state representable occupation-number distributions \ensuremathη\mathbitk\ensuremathσ{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}\ensuremathη\mathbitk\ensuremathσ​. Taking advantage of this statistical analogy, a simple explicit ansatz for W[\mathbit\ensuremathη]W[\mathbit{\ensuremath{\eta}}]W[\mathbit\ensuremathη] of the attractive Hubbard model is proposed, which can be applied to arbitrary periodic systems. The accuracy of this approximation is demonstrated by calculating the main ground-state properties of the model on several 1D and 2D bipartite and nonbipartite lattices and by comparing the results with exact diagonalizations.
The attractive Hubbard model is investigated in the framework of lattice density-functional theory (LDFT). The ground-state energy E=T+WE=T+WE=T+W is regarded as a functional of the single-particle density matrix ${\ensuremath{\gamma}}_{ij}$ with respect to the lattice sites, where $T[\ensuremath{\gamma}]$ represents the kinetic and crystal-field energies and $W[\ensuremath{\gamma}]$ the interaction energy. Aside from the exactly known functional $T[\ensuremath{\gamma}]$, we propose a simple scaling approximation to $W[\ensuremath{\gamma}]$, which is based on exact analytic results for the attractive Hubbard dimer and on a scaling hypothesis within the domain of representability of $\ensuremath{\gamma}$. As applications, we consider one-, two-, and three-dimensional finite and extended bipartite lattices having homogeneous or alternating onsite energy levels. In addition, the Bethe lattice is investigated as a function of coordination number. Results are given for the kinetic, Coulomb, and total energies, as well as for the density distribution ${\ensuremath{\gamma}}_{ii}$, nearest-neighbor bond order ${\ensuremath{\gamma}}_{ij}$, and pairing energy $\ensuremath{\Delta}{E}_{p}$, as a function of the interaction strength ∣U∣/t|U|/t∣U∣/t, onsite potential $\ensuremath{\varepsilon}/t$, and band filling n=Ne/Nan={N}_{e}/{N}_{a}n=Ne​/Na​. Remarkable even-odd and super-even oscillations of $\ensuremath{\Delta}{E}_{p}$ are observed in finite rings as a function of band filling. Comparison with exact Lanczos diagonalizations and density-matrix renormalization-group calculations shows that LDFT yields a very good quantitative description of the properties of the model in the complete parameter range, thus providing a significant improvement over the mean-field approaches. Goals and limitations of the method are discussed.
The inhomogeneous Hubbard model is investigated in one and two dimensions by using lattice density-functional theory (LDFT). The ground-state energy E=T+WE=T+WE=T+W is regarded as a functional of the single-particle density matrix $\ensuremath{\gamma}$, where $T[\ensuremath{\gamma}]$ represents the kinetic and crystal-field energy, and $W[\ensuremath{\gamma}]$ the interaction energy. Besides the known functional $T[\ensuremath{\gamma}]$ we propose a simple scaling approximation to the interaction energy $W[\ensuremath{\gamma}]$, which is based on exact results for the Hubbard dimer and on a scaling hypothesis within the domain of representability of $\ensuremath{\gamma}$. As applications we consider the Hubbard model on one- and two-dimensional bipartite lattices. Several ground-state properties are determined including the kinetic and Coulomb energy, density distribution, nearest-neighbor bond order, and charge gap. Comparison with exact Lanczos diagonalizations shows that LDFT with the scaled dimer approximation to $W[\ensuremath{\gamma}]$ yields a quite accurate description of the interplay between correlations and charge redistributions, from weak to strong coupling regimes, and for all band fillings. Goals and limitations of the present approach are discussed.
The ground-state properties of the half-filled Hubbard model are investigated in the framework of lattice density functional theory. The single-particle density matrix ${\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}$ is regarded as the central variable of the many-body problem, where iii and jjj refer to the lattice sites and $\ensuremath{\sigma}$ to the spin. The interaction-energy functional $W[{\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}]$ is calculated exactly for representative finite periodic systems by performing exact Lanczos diagonalizations. The relationship between $W[{\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}]$ and the entropy $S[{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}]$ of independent fermions with natural-orbital occupations ${\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}$ is analyzed. A simple approximation to the interaction energy of the half-filled Hubbard model is proposed, which takes the form $W=W(S[{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}])$. Using this functional we derive the ground-state energy, kinetic energy, average number of double occupations, charge distribution, magnetic susceptibility, and field-induced spin polarization in one-, two-, and three-dimensional periodic lattices. The limit of infinite dimensions is also explored. The accuracy of the method is assessed by comparison with available exact numerical or analytical results. Goals, limitations, and possible extensions of the domain of applicability of the functional are discussed.
In this Thesis, we develop and apply an accurate method to determine the ground-state properties of strongly-correlated electrons in the framework of lattice model Hamiltonians. In lattice density-functional theory (LDFT) the basic variable is the one-particle density matrix γ. From a generalized HK theorem, the ground state energy Egs[γgs] = minγ E[γ] is obtained by minimizing the energy-functional E[γ] over all the physical or representable γ. The energy functional can be divided into two contributions: the kinetic-energy functional T [γ], which linear dependence on γ is exactly known, and the correlation-energy functional W [γ], which dependence on γ is not explicitly known. Finding accurate approximations for W [γ] constitutes the actual challenge of this thesis. Part of this work is based on previous studies which derive an approximation of W [γ] for the Hubbard Hamiltonian based on scaling hypothesis and an exact analytical results for the Hubbard dimer. However, this approach is limited to spin independent and homogeneous systems. In order to extend the scope of LDFT, we have developed three different approaches to derive W [γ] in order to study broken symmetry problems. First we extend the previous scaling functional to system having charge transfer. By a systematic study of the dependence of W [γ] on the charge distribution we find similar scaling properties as for the homogeneous case. An extension to the Hubbard model on bipartite lattices is then derived and applied to finite and infinite systems with repulsive and attractive interactions. The high accuracy of this functional is demonstrated. Nevertheless, this approach is difficult to transfer to more complex systems, since the calculation of W [γ] applies to the system as a whole. To overcome this problem, we derive another approximation based on local scaling properties. This functional is formulated on-site so that it can be applied to any ordered or disordered Hamiltonian with on-site interaction. As applications we study the metal-insulator transition in the ionic Hubbard model in oneand two-dimensions, as well as the one-dimensional Hubbard chain with first and second nearest neighbor hoppings. Finally, we develop a numerical approach of W [γ], on the basis on exact diagonalizations of an effective many-body Hamiltonian corresponding to a cluster surrounded by an effective medium. This effective Hamiltonian depends on the density matrix γ and allows to derive approximation to W [γ] which improve systematically with increasing cluster size. The formulation is spin-dependent and allows a straightforward generalization to multi-orbital correlated systems such spd-Hamiltonians. In addition it take into account the effects of short-range charge and spin fluctuations in the functional. The accuracy of the method is demonstrated for the Hubbard model by comparison with the Bethe-Ansatz solution (1D) and quantum Monte Carlo simulations (2D). Finally, an outlook or relevant future developments of the theory is provided.
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We revisit the one-dimensional attractive Hubbard model by using the Bethe-ansatz-based density-functional theory and density-matrix renormalization method. The ground-state properties of this model are discussed in details for different fillings and different confining conditions in weak-to-intermediate coupling regime. We investigate the ground-state energy, energy gap, and pair-binding energy and compare them with those calculated from the canonical Bardeen-Cooper-Schrieffer approximation. We find that the Bethe-ansatz-based density-functional theory is computationally easy and yields an accurate description of the ground-state properties for weak-to-intermediate interaction strength, different fillings, and confinements. In order to characterize the quantum phase transition in the presence of a harmonic confinement, we calculate the thermodynamic stiffness, the density-functional fidelity, and fidelity susceptibility, respectively. It is shown that with the increase in the number of particles or attractive interaction strength, the system can be driven from the Luther-Emery-type phase to the composite phase of Luther-Emery-type in the wings and insulatinglike in the center.