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Physical review. B, Condensed matter

Open fermionic quantum systems

Emilio Artacho, L. M. Falicov

Published Jan 15, 1993• 12 citations
Publisher

Abstract

A method to treat a quantum system in interaction with a fermionic reservoir is presented. Its most important feature is that the dynamics of the exchange of particles between the system and the reservoir is explicitly included via an effective interaction term in the Hamiltonian. This feature gives rise to fluctuations in the total number of particles in the system. The system is to be considered in its full structure, whereas the reservoir is described only in an effective way, as a source of particles characterized by a small set of parameters. Possible applications include surfaces, molecular clusters, and defects in solids, in particular in highly correlated electronic materials. Four examples are presented: a tight-binding model for an adsorbate on the surface of a one-dimensional lattice, the Anderson model of a magnetic impurity in a metal, a two-orbital impurity with interorbital hybridization (intermediate-valence center), and a two-orbital impurity with interorbital repulsive interactions.

DOI
10.1103/physrevb.47.1190

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A method to treat a quantum system in interaction with a fermionic reservoir is presented. Its most important feature is that the dynamics of the exchange of particles between the system and the reservoir is explicitly included via an effective interaction term in the Hamiltonian. This feature gives rise to fluctuations in the total number of particles in the system. The system is to be considered in its full structure, whereas the reservoir is described only in an effective way, as a source of particles characterized by a small set of parameters. Possible applications include surfaces, molecular clusters, and defects in solids, in particular in highly correlated electronic materials. Four examples are presented: a tight-binding model for an adsorbate on the surface of a one-dimensional lattice, the Anderson model of a magnetic impurity in a metal, a two-orbital impurity with interorbital hybridization (intermediate-valence center), and a two-orbital impurity with interorbital repulsive interactions.
A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of chemisorption and adsorbate reactions on metal surfaces, physics of intermediate valence systems, theory of heavy fermions, physics of quantum dots and other nanostructures. While standard treatments are generally based on perturbation methods, our approach is based on the non-perturbative technique for the thermodynamic Green functions. The method of the irreducible Green functions is used as the basic tool. This irreducible Green functions method allows one to describe the quasiparticle spectra with damping of the strongly correlated electron systems in a very general and natural way and to construct the relevant dynamical solution in a self-consistent way on the level of Dyson equation without decoupling the chain of the equations of motion for the Green functions. The subject matter includes the improved interpolating solution of the Anderson model. It was shown that an interpolating approximation, which simultaneously reproduces the weak-coupling limit up to second order in the interaction strength U and the strong-coupling limit up to second order in the hybridization V (and thus also fulfils the atomic limit) can be formulated self-consistently. This approach offers a new way for the systematic construction of approximate interpolation dynamical solutions of strongly correlated electron systems.
Disorder is ubiquitous in real materials and influences the physical properties like the conductivity to varying degrees. \nIf electron-electron interactions are strong, theoretical and numerical treatment of these systems becomes challenging. In this thesis a numerical approach is developed to address these systems, \ntreating both interactions and disorder on equal footing. \nThe approach is based on the dual fermion approach for interacting systems developed by Rubtsov et al. \nTerletska et al. applied the ideas of the dual fermion approach to disordered non-interacting systems. In this approach, the replica trick is used to integrate out the disorder in favor of an effective electron-electron interaction. \nWe extended the approach from Terletska et al. to treat disordered interacting systems. \n \nDual Fermions allow to take into account non-local fluctuations by means of a perturbative expansion around an impurity problem. The impurity reference system is determined self-consistently, analogously to the dynamical mean-field \ntheory. \nThe perturbative expansion is expected to yield good results for small and large values of interaction strength and disorder. A priori, it is not clear what to expect for intermediate values, \nbut experience shows that oftentimes good results are obtained for this region. \n \nAn advantage of the dual fermion approach is that there is no sign-problem for a single orbital model if quantum Monte Carlo is used to solve the interacting reference system. \nAdditionally, perturbation theory is usually numerically much cheaper than fully solving an interacting lattice or cluster problem. \nThus, the dual fermion approach allows to address regions of parameter space that are not accessible to lattice quantum Monte Carlo calculations or cluster extension of dynamical mean-field theory. \nCluster extensions of the dynamical mean-field theory are for example the dynamical cluster approximation or the cellular dynamical mean-field theory. \n \nThe new approach is benchmarked with respect to the Anderson-Falicov-Kimball model. The Anderson-Hubbard model is the main application. \nFor both models, the algorithm is tested in one dimension for the single particle Green function and compared to the dynamical cluster approximation to estimate the quality of the results. \nThe Anderson-Falicov-Kimball model is studied further in two dimensions and the phase diagram on the disorder-interaction plane is calculated from both the single particle Green function and the dc conductivity. \n \nFor the Anderson-Hubbard model, the antiferromagnetic phase transition, the Mott transition and the Anderson transition are investigated in three dimensions. The dynamical mean-field theory results are \nqualitatively confirmed for the most part. Quantitative corrections are in agreement with dynamical cluster approximation results, thus confirming the validity of the results. \nWe found a qualitative difference between the dual fermion approach and dynamical mean-field theory for the temperature dependence of the hysteresis of the double occupancy. The dual fermion result \nshows a decreasing lower critical interaction strength for decreasing temperature, which is in contrast with the dynamical mean-field result that shows an increase of the lower critical interaction strength. \nThis behavior happens for small temperatures that are not accessible using for example the dynamical cluster approximation, thus highlighting the usefulness of the dual fermion approach. \nWe found this behavior for all values of the disorder that we considered.
We consider the one-dimensional (1D) quasiperiodic Anderson-lattice model, which has quasiperiodically ordered impurities. The sites with an f-orbital are ordered as a “Fibonacci word”, one way to form 1D quasiperiodic orderings. To treat the correlation effect precisely, we use the density matrix renormalization group (DMRG) method. We show that the spin correlation function in the quasiperiodic system gives a characteristic pattern. Also, by analyzing the f-electron number and its fluctuation, we find that a valence transition, which usually occurs in the periodic Anderson model when the on-site interorbital interaction is large, is not sharp in the quasiperiodic system. Finally, we discuss the properties of the quasiperiodic Anderson-lattice model, comparing them against the Anderson-lattice model with randomly located f-orbitals. We find that the quasiperiodic Anderson-lattice model has a similar property to the periodic Anderson model for spin correlation, but also has a similar property to the Anderson-lattice model with randomly located f-orbitals for the valence fluctuation.
We review existing classical simulation methods for performing fermionic Gaussian operations and develop new methods to address the gap by adhering to the fundamental theoretical framework established by Bravyi [Quantum Info. Comput. 5, 216 (2005)] for the most general fermionic Gaussian processes. Throughout this attempt, the focus remains on the unified approach that can be applied to generic fermionic Gaussian operations. This is beneficial since the selection of simulation methods has often been based on an ad hoc choice, heavily influenced by the specific model and circumstances, rather than on a systematic approach.
The Kondo interaction coupling, Heisenberg exchange coupling, and Coulomb interactions within d-sites, were introduced in a one dimensional Periodic Anderson Model Hamiltonian (PAMH) to further investigate the effects of interaction parameters on the ground state energy of systems with heavy fermions (HF) behavior. Periodic Anderson model PAM being one of the most successful model for studying the heavy fermions System (HFS) was used in an extended version (mixed Kondo-Anderson representation) on a system of three-electrons interacting on three-sites cluster. Exact Diagonalization technique (EDT) normally used to solve conventional PAM calculation was considered in this work for a very small cluster. Hamiltonian used to describe this model contains the usual term describing the kinetic energy of the system, on-site coulomb repulsion and a hopping integral. The Hamiltonian is acted on the different Hilbert states of the lattice system and results of the interactions were obtained in terms of hopping integral, coulomb repulsions, exchange couplings and the hybridization term. Graphs of ground state energy Eo plotted agains tthese interaction parameters were presented in a clear format. As these parameters were varied numerically through a finite range of values, the individual effects of these parameters on the system’s ground state energy were observed and discussed. Hence, the results obtained from this work shows theoretically how the tuning of the Columbic interaction within the conduction band provides information that sheds light on the underlying physics of the heavy fermions systems models. Results obtained from this work further demonstrate the reliability of the model Hamiltonians that we have harnessed and the importance of considering electron-lattice interactions as well as interactions that account for magnetic impurities for the proper description of heavy fermions material.