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arXiv:2207.05780 · Physical Review Research

Pseudofermion method for the exact description of fermionic environments: From single-molecule electronics to the Kondo resonance

Mauro Cirio, Neill Lambert, Pengfei Liang, Po-Chen Kuo, Yueh-Nan Chen, Paul Menczel, Ken Funo, Franco Nori

Published Jul 7, 2023• 28 citations
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Abstract

We develop a discrete fermion approach for modeling the strong interaction of an arbitrary system interacting with continuum electronic reservoirs. The approach is based on a pseudofermion decomposition of the continuum bath correlation functions and is only limited by the accuracy of this decomposition. We show that to obtain this decomposition, one can allow for imaginary pseudofermion parameters, and strong damping in individual pseudofermions, without introducing unwanted approximations. For a noninteracting single-resonant level, we benchmark our approach against an analytical solution and an exact hierarchical-equations-of-motion approach. We also show that, for the interacting case, this simple method can capture the strongly correlated low-temperature physics of Kondo resonance, even in the difficult scaling limit, by employing matrix product state techniques.

DOI
10.1103/physrevresearch.5.033011

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We develop a discrete fermion approach for modeling the strong interaction of an arbitrary system interacting with continuum electronic reservoirs. The approach is based on a pseudofermion decomposition of the continuum bath correlation functions and is only limited by the accuracy of this decomposition. We show that to obtain this decomposition, one can allow for imaginary pseudofermion parameters, and strong damping in individual pseudofermions, without introducing unwanted approximations. For a noninteracting single-resonant level, we benchmark our approach against an analytical solution and an exact hierarchical-equations-of-motion approach. We also show that, for the interacting case, this simple method can capture the strongly correlated low-temperature physics of Kondo resonance, even in the difficult scaling limit, by employing matrix product state techniques.
We present a method for the modeling of fermionic reservoirs using a new class of ancillary damped fermions, dubbed purified pseudofermions, which exhibit unusual free correlations. We show that this key feature, when combined with existing efficient decomposition algorithms for the reservoir correlation functions, enables the development of an easily implementable and accurate scheme for constructing effective models of fermionic reservoirs. We numerically demonstrate the validity, accuracy, efficiency and potential use of our method by studying the particle transport of spinless fermions in a one-dimensional chain. Beyond its utility as a quantum impurity solver, our method holds promise for addressing a wide range of problems involving extended systems in fields like quantum transport, quantum thermodynamics, thermal engines and nonequilibrium phase transitions.
We present improvements of a recently introduced numerical method [E. Arrigoni et al., Phys. Rev. Lett. 110, 086403 (2013)] to compute steady-state properties of strongly correlated electronic systems out of equilibrium. The method can be considered as a nonequilibrium generalization of exact diagonalization based dynamical mean-field theory (DMFT). The key modification for the nonequilibrium situation consists in addressing the DMFT impurity problem within an auxiliary system consisting of the correlated impurity, Nb{N}_{b}Nb​ uncorrelated bath sites, and two Markovian environments (sink and reservoir). Algorithmic improvements in the impurity solver allow to treat efficiently larger values of Nb{N}_{b}Nb​ than previously in DMFT. This increases the accuracy of the results and is crucial for a correct description of the physical behavior of the system in the relevant parameter range including a semiquantitative description of the Kondo regime. To illustrate the approach, we consider a monoatomic layer of correlated orbitals, described by the single-band Hubbard model, attached to two metallic leads. The nonequilibrium situation is driven by a bias voltage applied to the leads. For this system, we investigate the spectral function and the steady-state current-voltage characteristics in the weakly as well as in the strongly interacting limit. In particular, we investigate the nonequilibrium behavior of quasiparticle excitations within the Mott gap of the correlated layer. We find for low-bias voltage Kondo-type behavior in the vicinity of the insulating phase. In particular, we observe a splitting of the Kondo resonance as a function of the bias voltage.
The hierarchical equations of motion (HEOM) approach is an accurate method to simulate open system quantum dynamics, which allows for systematic convergence to numerically exact results. To represent effects of the bath, the reservoir correlation functions are usually decomposed into summation of multiple exponential terms in the HEOM method. Since the reservoir correlation functions become highly non-Markovian at low temperatures or when the bath has complex band structures, a present challenge is to obtain accurate exponential decompositions that allow efficient simulation with the HEOM. In this work, we employ the barycentric representation to approximate the Fermi function and hybridization functions in the frequency domain. This method, by approximating these functions with optimized rational decomposition, greatly reduces the number of basis functions in decomposing the reservoir correlation functions, which further allows the HEOM method to be applied to ultralow temperature and general band structures. We demonstrate the efficiency, accuracy, and long-time stability of this decomposition scheme by applying it to the Anderson impurity model in the low-temperature regime with the Lorentzian and tight-binding hybridization functions.
Recent technological advancement in scanning tunneling microscopes has enabled the measurement of spin-field and spin-spin interactions in single atomic or molecular junctions with an unprecedentedly high resolution. Theoretically, although the fermionic hierarchical equations of motion (HEOM) method has been widely applied to investigate the strongly correlated Kondo states in these junctions, the existence of low-energy spin excitations presents new challenges to numerical simulations. These include the quest for a more accurate and efficient decomposition for the non-Markovian memory of low-temperature environments and a more careful handling of errors caused by the truncation of the hierarchy. In this work, we propose several new algorithms, which significantly enhance the performance of the HEOM method, as exemplified by the calculations on systems involving various types of low-energy spin excitations. Being able to characterize both the Kondo effect and spin excitation accurately, the HEOM method offers a sophisticated and versatile theoretical tool, which is valuable for the understanding and even prediction of the fascinating quantum phenomena explored in cutting-edge experiments.
A density-functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ as basic variable. A simple, explicit approximation to the interaction-energy functional $W[\ensuremath{\gamma}]$ of the Hubbard model is derived from exact dimer results, scaling properties of $W[\ensuremath{\gamma}]$ and known limits. Systematic tests on the one-dimensional chain show a remarkable agreement with the Bethe-ansatz exact solution for all interaction regimes and band fillings. New results are obtained for the ground-state energy and charge-excitation gap in two dimensions. A successful description of strong electron correlations within DFT is achieved.
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.