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Physical review. B, Condensed matter

Finite-basis many-electron approximation to the Anderson model

Jay D. Mancini, Samuel P. Bowen, Yu Zhou

Published Mar 15, 1990• 4 citations
Publisher

Abstract

A relatively simple many-electron basis is used to construct a matrix for the Anderson impurity Hamiltonian. The basis states are each valid in the thermodynamic limit. The approximate ground-state energy compares well with Bethe-ansatz results for large Coulomb energies. The ground-state wave-function properties are not as well approximated. This method may be well suited to studies of more realistic Hamiltonians and their ground-state energy and its derivatives.

DOI
10.1103/physrevb.41.6061

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A relatively simple many-electron basis is used to construct a matrix for the Anderson impurity Hamiltonian. The basis states are each valid in the thermodynamic limit. The approximate ground-state energy compares well with Bethe-ansatz results for large Coulomb energies. The ground-state wave-function properties are not as well approximated. This method may be well suited to studies of more realistic Hamiltonians and their ground-state energy and its derivatives.
Building an effective Hamiltonian utilizing a projector-operatorprocedure, we derive an approximation based on a selfconsistenthybridization expansion to study the ground stateproperties of the Anderson Impurity model.We applied the approximationto the general case of finite Coulomb repulsionU, extending previous work with the same formalism in theinfinite-U case. The ground state energy and their related zerotemperature properties are accurately obtained in the case inwhich U is large enough, but still finite, as compared with the rest of energy scales involved in the model. The results for thevalence of the impurity are compared with exact results thatwe obtain from equations derived using the Bethe ansatz andwith a perturbative approach. The magnetization and magneticsusceptibility is also compared with Bethe ansatz results. Inorder to do this comparison, we also show how to regularizethe Bethe ansatz integral equations necessary to calculate theimpurity valence, for arbitrary values of the parameters.
Various methods and approximation schemes are used to study many-electron interacting systems. Two important many-particle models, the Anderson model and the Hubbard model, and their electromagnetic properties have been investigated in many parameter regimes, and applied to physical systems. An Anderson single-impurity model Hamiltonian based calculation of the magnetic susceptibility is performed for YbN in the presence of crystal fields using an alteration of the Non-Crossing Approximation proposed by Zwicknagl et.al., incorporating parameters obtained from ab initio band structure calculations. It yields good agreement with experimental data. For the Anderson lattice model, a variational scheme which uses specific many-electron wavefunctions as basis is applied to both one- and two-dimensional systems represented by symmetric Anderson lattice Hamiltonians. Without much computational effort, the ground state energy is well approximated, especially in strong-coupling limit. Some electronic properties are examined using the variational ground state wavefunction. The one-dimensional Hubbard model has been solved exactly for small-size clusters by diagonalizing the Hamiltonian in the basis of many-electron Bloch states. The results for the energy spectrum and eigenfunctions of the ground state and low-lying excited states are presented. Also, mean field calculations of the two-dimensional single-band Hubbard model and Cu-O lattice model (three-band Hubbard model) are carried out for various physical quantities including the energy, occupation probability, staggered magnetization, momentum distribution Fermi surface and density of states, by using a projection operator formalism. To develop a systematic approach to solving many-electron problems, the many-particle partition function for the free electron gas system is explored using a cumulant expansion scheme. Starting from the ground state, the partition function can be approximated to any order in terms of excitation energy. Its application to interacting systems such as the Anderson model and the Hubbard model is briefly 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.
We report preliminary results of convergence properties for nonperturbative resolvent approximations to Anderson-like models of magnetic ions in metals. Our study is initially focused on the spin- 1/2 Anderson model for magnetic impurities, but the methods studied can include multiplet and crystal-field effects which are needed for more accurate descriptions of real systems. We will compare the nonperturbative Lanczos method (tridiagonalization) and similar truncation schemes to exact ground-state energies for the impurity model and assess the efficacy of these nonperturbative approaches to understanding the Anderson lattice, heavy fermions, and other strongly interacting electronic systems.