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Journal of Applied Physics

The lattice Anderson model on a finite cluster

J. Callaway, D. P. Chen

Published Nov 15, 1988• 3 citations
Publisher

Abstract

The lattice Anderson model is considered with two nondegenerate orbitals per site (c and f ). The Hamiltonian matrix is constructed in a localized representation on a four site, tetrahedral cluster. All the eigenvalues are obtained for any occupancy by explicit diagonalization, using symmetry to reduce the problem to manageable size. Thermodynamic functions are calculated. Emphasis in this work is placed on the strong interaction–weak hybridization sector of the model. The behavior of the model is quite complex, with five different regions delineated.

DOI
10.1063/1.342158

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The lattice Anderson model is considered with two nondegenerate orbitals per site (c and f ). The Hamiltonian matrix is constructed in a localized representation on a four site, tetrahedral cluster. All the eigenvalues are obtained for any occupancy by explicit diagonalization, using symmetry to reduce the problem to manageable size. Thermodynamic functions are calculated. Emphasis in this work is placed on the strong interaction–weak hybridization sector of the model. The behavior of the model is quite complex, with five different regions delineated.
We present two methods to study model Hamiltonians defined on clusters. One is the symmetrization of the Hilbert space basis according to irreducible representations of the symmetry group of the Hamiltonian. The other one adapts the Lanczos diagonalization method directly to the second quantized form of the Hamiltonian studied. By the symmetrization of the basis, one takes advantage of the symmetries of the Hamiltonian, and uses the group theory to find the invariant subspaces of the Hamiltonian in the complete Hilbert space. Then one needs only to work within the invariant subspaces. This method cuts down substantially the size of the matrix representation of the Hamiltonian to be diagonalized. Therefore, one could study relatively larger systems. As a result, all the eigenvectors and eigenvalues are obtained. Consequently, one could calculate thermodynamical quantities and various correlation functions, such as, the spin correlation, the charge correlation, the superconductivity pairing correlation, and the photoemission spectra. One the other hand, the Lanczos method, mentioned here in particular, is a specially developed computer program for the study of the model Hamiltonians. This program uses the key feature of the Lanczos method in diagonalization, allows one to use the second quantized form of the Hamiltonian directly without pregeneration or storing the matrix elements of the Hamiltonian. Two methods could be combined to take the full advantage of the symmetries of the Hamiltonian by input of the symmetrized wavefunction as the starting trial wavefunction in the Lanczos method. Here we illustrate the above two methods by applying to the Hubbard, and extended Hubbard models on a simple cubic cluster, and the lattice Anderson model on the two dimensional square lattice. Other interesting results for different systems are also briefly discussed here.
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,{N}_{a},Na​, band filling Ne,{N}_{e},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,{N}_{a},Na​, Ne,{N}_{e},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)(U>0)(U>0) and attractive (U<0)(U<0)(U<0) interactions are contrasted.
The eigenvalues of a Hubbard Hamiltonian for a four-center tetrahedral cluster are calculated exactly. Full use is made of the symmetry of the problem, which is analyzed for an arbitary number of electrons, $0\ensuremath{\le}N\ensuremath{\le}8$. Comparison is made with the phenomenological Hund's-rule predictions for the ground states. The diversity of the low-energy states is surprising: magnetic and nonmagnetic solutions, single and degenerate representations, accidental degeneracies, and symmetry crossovers are all found for the ground states. Implications for three-dimensional lattices are discussed.
A variational calculation of the ground state of the Anderson lattice model is discussed. The calculation creates a finite Hamiltonian matrix for many-electron states, which are appropriate for the thermodynamic limit. A simple 14×14 truncation is discussed for finite U and a smaller 3×3 is used for the large U limit. Both approximations indicate that the spin configurations of the localized f orbitals are antiferromagnetically correlated for nearest neighbors in the ground state. This antiferromagnetic correlation is mediated by an RKKY interaction and thus offers a variety of spin orderings as a function of lattice and density.