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Journal of Applied Physics

Variational ground state for the periodic Anderson model

Samuel P. Bowen, Jay D. Mancini

Published Apr 15, 1988• 4 citations
Publisher

Abstract

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.

DOI
10.1063/1.340774

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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.
Abstract We discuss a variational ground state wave function for the symmetric periodic Anderson model with commensurate spin density order. The energy of this ansatz is evaluated in closed form. Our approach generalizes a variational treatment proposed recently by Strack and Vollhardt and results in significantly lower energy. Contrary to the Gutzwiller ansatz the wave function recovers the Schrieffer‐Wolff limit for large Coulomb repulsion. We clarify the relation of our approach to unrestricted Hartree‐Fock and present a comparison with existing quantum Monte Carlo calculations for one dimension.
In this thesis we consider a variational wave function approach as a possible route to describe the competition between disorder and strong electron-electron interaction in two dimensions. In particular we aim to obtain a transparent and physically intuitive understanding of the competition between these two localizing forces within the simplest model where they both are active, namely the disordered Hubbard model at half filling and in a square lattice. Our approach is based on an approximate form of the ground-state wave function, which we believe contains the physically relevant ingredients for a correct description of both the Mott and the Anderson insulators, where electrons are localized by the Coulomb repulsion and by disorder, respectively. For strongly interacting fermionic systems, a standard variational wave function is constructed by a correlation term acting on a Slater determinant, the latter being an uncorrelated metallic state. Previous variational calculations showed that a long-range density-density correlation factor, so called Jastrow factor, is needed to correctly describe the Mott insulator [9]. This term, which is collective by definition, correlates spatially charge uctuations, thus preventing their free motion that would otherwise imply metallic conductance. For this reason, our variational wave function does include such a term. Anderson localization is instead mostly a matter of single-particle wave functions, hence it pertains to the uncorrelated Slater determinant which the Jastrow factor acts onto. We consider both the case in which we enforce paramagnetism in the wave function and the case in which we allow for magnetic ordering. Summarizing briefly our results, we find that, when the variational wave function is forced to be paramagnetic, the Anderson insulator to Mott insulator transition is continuous. This transition can be captured by studying several quantities. In particular, a novel one that we have identified and that is easily accessible variationally is the disconnected density-density fluctuation at long wavelength, defined by lim where ^nq is the Fourier transform of the charge density at momentum q, (...) denotes quantum average at fixed disorder and the overbar represents the average over disorder configurations. We find that Ndisc q!0 is everywhere finite in the Anderson insulator and vanishes critically at the Mott transition, staying zero in the Mott insulator. When magnetism is allowed and the hopping only connects nearest neighbor sites, upon increasing interaction the paramagnetic Anderson insulator first turns antiferromagnetic and finally the magnetic and compressible Anderson insulator gives way to an incompressible antiferromagnetic Mott insulator. The optimized uncorrelated Slater determinant is always found to be the eigenstate of a disordered non-interacting effective Hamiltonian, which suggests that the model is never metallic. Finally, when magnetism is frustrated by a next to nearest neighbor hopping, the overall sequence of phases does not change. However, the paramagnetic to magnetic transition within the Anderson insulator basin of stability turns first order. Indeed, within the magnetically ordered phase, we find many almost degenerate paramagnetic states with well defined local moments. This is suggestive of an emerging glassy behavior when the competition between disorder and strong correlation is maximum.
The electronic ground states for two- and three-dimensional Anderson-lattice clusters with large Hubbard repulsion are determined variationally within the Gutzwiller ansatz by use of a stochastic algorithm for exact evaluation of matrix elements of Gutzwiller states. The algorithm is similar to one normally used for finite-temperature simulation and is described in some detail. Variational states for a variety of Hamiltonian parameters and particle densities were considered. Of particular interest is the regime of small interband hopping, which is antiferromagnetic at densities near two particles per unit cell. We found that for some Hamiltonian-parameter regimes, doping the antiferromagnetic cluster with enough particles or holes can destroy the magnetic ordering and produce a state that resembles a heavy-Fermi-liquid state, a metal with a strongly-frequency-dependent self-energy. For a 4\ifmmode\times\else\texttimes\fi{}4 Anderson lattice, we present results of low-temperature quantum Monte Carlo simulations to evaluate the validity of the variational Gutzwiller ansatz.
We propose a new variational wave function for the periodic Anderson model in the case of antiferromagnetically ordered f-electrons. Expectation values in terms of this wave function can be calculated analytically in arbitrary dimensions d. The wave function automatically produces the exact limiting behavior of the ground state energy for weak hybridization and strong f-electron interaction in the symmetric case, which the Gutzwiller wave function fails to do. Several additional improvements are discussed. Thereby one obtains a wave function that leads to extremely good ground state energies for the periodic Anderson model for arbitrary U in all dimensions d.
Periodic Anderson model is one of the most important models in the field of strongly correlated electrons. With the recent developed numerical method density matrix embedding theory, we study the ground state properties of the periodic Anderson model on a two-dimensional square lattice. We systematically investigate the phase diagram away from half filling. We find three different phases in this region, which are distinguished by the local moment and the spin–spin correlation functions. The phase transition between the two antiferromagnetic phases is of first order. It is the so-called Lifshitz transition accompanied by a reconstruction of the Fermi surface. As the filling is close to half filling, there is no difference between the two antiferromagnetic phases. From the results of the spin–spin correlation, we find that the Kondo singlet is formed even in the antiferromagnetic phase.