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The Journal of Physical Chemistry A

Solving Anderson Impurity Model by the Effective Hamiltonian Theory

Xindong Wang, Guanzhi Li, X.-G. Zhang

Published Feb 15, 2023• 2 citations
Publisher

Abstract

We apply the Self-Consistent Effective Hamiltonian Theory (SCEHT), which uses a general variational Fermionic many-body wave function to generate an effective Hamiltonian in a quadratic form, to the Anderson impurity model. The chiral symmetry-breaking quadratic effective Hamiltonian is solved exactly for the single Fermion excitation spectrum. We validate the theory by numerically solving a model problem. The solution shows the correct Kondo resonance in the quasi-particle density of states.

DOI
10.1021/acs.jpca.2c08423

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We apply the Self-Consistent Effective Hamiltonian Theory (SCEHT), which uses a general variational Fermionic many-body wave function to generate an effective Hamiltonian in a quadratic form, to the Anderson impurity model. The chiral symmetry-breaking quadratic effective Hamiltonian is solved exactly for the single Fermion excitation spectrum. We validate the theory by numerically solving a model problem. The solution shows the correct Kondo resonance in the quasi-particle density of states.
We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework, and a self-consistent scheme is proposed for solving the exact density functional theory. We apply the theory to structurally-disordered systems, symmetric and asymmetric Hubbard dimers, and the corresponding lattice models. The single fermion excitation spectra show a persistent gap due to the fermionic-entanglement-induced pairing condensate. For disordered systems, the density of states at the edge of the gap diverges in the thermodynamic limit, suggesting a topologically ordered phase. A sharp resonance is predicted as the gap is not dependent on the temperature of the system. For the symmetric Hubbard model, the gap for both half-filling and doped case suggests that the quantum phase transition between the antiferromagnetic and superconducting phases is continuous.
We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in quadratic form which can then be exactly solved. The theory can be constructed within density functional theory framework and a self-consistent scheme is proposed for solving the exact density functional theory. We apply the theory to structurally disordered system and an symmetric and asymmetric Hubbard dimer and corresponding lattice models and the the single fermion excitation spectra show a persistent gap due to the fermionic entanglement induced pairing condensate. For disordered system, density of state at the edge of the gap diverges in the thermodynamic limit, suggesting a topologically ordered phase and a sharp resonance is predicted as the gap is not dependent on the temperature of the system. For the symmetric Hubbard model, the gap for both half filling and doped case suggests quantum phase transition between the AFM and SC is a continuous phase transition.
Recently Wang and Cheng proposed a self-consistent effective Hamiltonian theory (SCEHT) for many-body fermionic systems (Wang & Cheng, 2019). This paper attempts to provide a mathematical foundation to the formulation of the SCEHT that enables further study of excited states of the system in a more systematic and theoretical manner. Gauge fields are introduced and correct total energy functional in relations to the coupling gauge field is given. We also provides a Monte-Carlo numerical scheme for the search of the ground state that goes beyond the SCEHT.
We analyze the two-Anderson-impurity problem, in the strong-Coulomb-repulsion limit, by means of variational wave functions whose equations we solve analytically. We found two pairs of doublet states, one odd and one even with respect to the midplane between the impurities. These doublets make a significatively strong use of the hybridization terms of the Hamiltonian and have a much larger Kondo-like correlation energy than a single impurity (the Kondo energy). Furthermore, these doublets combine to form a supersinglet. This supersinglet makes use of the remaining hybridization probability to improve its energy with respect to the doublet energy, but for low-dimensional systems and at the interimpurity distances where the doublets are fully developed, its energy gain is exponentially small. The interaction behind the doublets is a first-order (in the effective Kondo coupling) one; it also generates a parallel alignment of the impurity spins. This ferromagnetic impurity-impurity response is thus generated without resort to the RKKY interaction. The effective range of this first-order Doublet interaction is also much larger than the one of the RKKY interaction.
We compute exactly the low-energy single-electron Green's function, the impurity and electron self-energies, and the resistivity for the two-channel Anderson impurity model. These results are obtained by exploiting the boundary conformal field theory identified from the Bethe ansatz solution of the model. Using that solution we can make contact with the parameters of the original Hamiltonian and provide the detailed crossover between the two integer valence limits. Our results generalize those obtained previously in the context of the two-channel Kondo model.
This paper is a corrected version of Phys. Rev. B 95, 165404 (2017), which we have retracted because it contained a trivial but fatal sign error that lead to incorrect conclusions. We extend a recently developed Fermi liquid (FL) theory for the asymmetric single-impurity Anderson model [C. Mora et al., Phys. Rev. B 92, 075120 (2015)] to the case of an arbitrary local magnetic field. To describe the system's low-lying quasiparticle excitations for arbitrary values of the bare Hamiltonian's model parameters, we construct an effective low-energy FL Hamiltonian whose FL parameters are expressed in terms of the local level's spin-dependent ground-state occupations and their derivatives with respect to level energy and local magnetic field. These quantities are calculable with excellent accuracy from the Bethe ansatz solution of the Anderson model. Applying this effective model to a quantum dot in a nonequilibrium setting, we obtain exact results for the curvature of the spectral function, cA{c}_{A}cA​, describing its leading $\ensuremath{\sim}{\ensuremath{\varepsilon}}^{2}$ term, and the transport coefficients cV{c}_{V}cV​ and cT{c}_{T}cT​, describing the leading $\ensuremath{\sim}{V}^{2}$ and $\ensuremath{\sim}{T}^{2}$ terms in the nonlinear differential conductance. A sign change in cA{c}_{A}cA​ or cV{c}_{V}cV​ is indicative of a change from a local maximum to a local minimum in the spectral function or nonlinear conductance, respectively, as is expected to occur when an increasing magnetic field causes the Kondo resonance to split into two subpeaks. We find that the fields BA{B}_{A}BA​, BT{B}_{T}BT​, and BV{B}_{V}BV​ at which cA{c}_{A}cA​, cT{c}_{T}cT​, and cV{c}_{V}cV​ change sign, respectively, are all of order TK{T}_{K}TK​, as expected, with BA=BT=BV=0.75073TK{B}_{A}={B}_{T}={B}_{V}=0.75073{T}_{K}BA​=BT​=BV​=0.75073TK​ in the Kondo limit.