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arXiv:0902.4837 · Physical Review B

Optimal broadening of finite energy spectra in the numerical renormalization group: Application to dissipative dynamics in two-level systems

Axel Freyn, Serge Florens

Published Mar 19, 2009• 28 citations
arXivHTMLPDF

Abstract

Numerical renormalization-group (NRG) calculations of quantum impurity models, based on a logarithmic discretization in energy of electronic or bosonic Hamiltonians, provide a powerful tool to describe physics involving widely separated energy scales, as typically encountered in nanostructures and strongly correlated materials. This main advantage of the NRG was however considered a drawback for resolving sharp spectral features at finite energy, such as dissipative atomic peaks. Surprisingly, we find a bunching of many-body levels in NRG spectra near dissipative resonances, and exploit this by combining the widely used Oliveira's $z$ trick, using an averaging over few discrete NRG spectra, with an optimized frequency-dependent broadening parameter $b(\ensuremath{\omega})$. This strategy offers a tremendous gain in computational power and extracts all the needed information from the raw NRG data without a priori knowledge of the various energy scales at play. As an application we investigate with high precision the crossover from coherent to incoherent dynamics in the spin boson model.

DOI
10.1103/physrevb.79.121102

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Numerical renormalization-group (NRG) calculations of quantum impurity models, based on a logarithmic discretization in energy of electronic or bosonic Hamiltonians, provide a powerful tool to describe physics involving widely separated energy scales, as typically encountered in nanostructures and strongly correlated materials. This main advantage of the NRG was however considered a drawback for resolving sharp spectral features at finite energy, such as dissipative atomic peaks. Surprisingly, we find a bunching of many-body levels in NRG spectra near dissipative resonances, and exploit this by combining the widely used Oliveira's zzz trick, using an averaging over few discrete NRG spectra, with an optimized frequency-dependent broadening parameter b(\ensuremathω)b(\ensuremath{\omega})b(\ensuremathω). This strategy offers a tremendous gain in computational power and extracts all the needed information from the raw NRG data without a priori knowledge of the various energy scales at play. As an application we investigate with high precision the crossover from coherent to incoherent dynamics in the spin boson model.
We propose an adaptive scheme of broadening the discrete spectral data from numerical renormalization group (NRG) calculations to improve the resolution of dynamical properties at finite energies. While the conventional scheme overbroadens narrow features at large frequency by broadening discrete weights with constant width in log-frequency, our scheme broadens each discrete contribution individually based on its sensitivity to a zzz-shift in the logarithmic discretization intervals. We demonstrate that the adaptive broadening better resolves various features in noninteracting and interacting models at comparable computational cost. The resolution enhancement is more significant for coarser discretization as typically required in multiband calculations. At low frequency below the energy scale of temperature, the discrete NRG data necessarily needs to be broadened on a linear scale. Here we provide a method that minimizes transition artifacts in between these broadening kernels.
In the numerical renormalization-group (NRG) calculations of spectral functions of quantum impurity models, the results are always affected by discretization and truncation errors. The discretization errors can be alleviated by averaging over different discretization meshes (``zzz-averaging''), but since each partial calculation is performed for a finite discrete system, there are always some residual discretization and finite-size errors. The truncation errors affect the energies of the states and result in the displacement of the delta-peak spectral contributions from their correct positions. The two types of errors are interrelated: for coarser discretization, the discretization errors increase, but the truncation errors decrease since the separation of energy scales is enhanced. In this work, it is shown that by calculating a series of spectral functions for a range of the total number of states kept in the NRG truncation, it is possible to estimate the errors and determine the error bars for spectral functions, which is important when making accurate comparison to the results obtained by other methods and for determining the errors in the extracted quantities (such as peak positions, heights, and widths). The closely related problem of spectral broadening is also discussed: it is shown that the overbroadening contorts the results without, surprisingly, reducing the variance of the curves. It is thus important to determine the results in the limit of zero broadening. The method is applied to determine the error bounds for the Kondo peak splitting in an external magnetic field. For moderately strong fields, the results are consistent with the Bethe ansatz study by Moore and Wen [Phys. Rev. Lett. 85, 1722 (2000)]. We also discuss the regime of large $U/\ensuremath{\Gamma}$ ratio. It is shown that in the strong-field limit, a spectral step is observed in the spectrum precisely at the Zeeman frequency until the field becomes so strong that the step merges with the atomic spectral peak.
This thesis is concerned with open quantum systems, and more specifically, quantum impurity models. By this we mean a small local quantum system in contact with a macroscopic non-interacting environment. This can be used to model individual impurities in metals and quantum information systems where the influence from the surrounding environment is not negligible. The numerical renormalization group (NRG) is the traditional method to study quantum impurity models. However its application is limited when dealing with real-time dynamics and bosonic systems. In recent years some of NRG's techniques have been introduced to the density matrix renormalization group method (DMRG), which itself is the most powerful numerical method to study one-dimensional quantum systems. The resulting method shows great potential, and this thesis explores and extends the power of the NRG+DMRG combination in treating open quantum systems. We focus mainly on two types of problem. The first is an open quantum system with a time-dependent Hamiltonian, which for example could be the theoretical description of various problems encountered in qubit manipulation. We combine NRG discretization and adaptive time-dependent DMRG (t-DMRG) to study the dissipative Landau-Zener problem. We also use this method to study the quantum decoherence process and the dynamical properties of the telegraph noise model. The results show that the NRG and t-DMRG combination is a fast, accurate and versatile method for such problems. The second type of problem we study involves the quantum critical properties of one- and two-bath spin-boson models. Unlike fermion and spin models, models with bosons are difficult to treat numerically as each boson basis has an infinite number of dimensions. By introducing the optimal boson basis into the variational matrix product state method (VMPS), which is a variant of DMRG, we can deal with an effective local boson basis as large as 101010^{10}1010. This is the crucial improvement over NRG which can only deal with at most a few dozen local basis states. With this powerful tool we have settled a controversy about the nature of the quantum phase transition in a sub-Ohmic spin-boson model regarding quantum to classical mapping. There, NRG fails to yield the right result due to the highly truncated local boson basis. We also explore the phase diagram of the two-bath spin-boson model and find a new critical phase. We demonstrate that NRG+VMPS with optimal boson basis represents a powerful setting to study quantum impurity models with a bosonic environment.
Wilson's Numerical Renormalization Group (NRG) is so far the only nonperturbative technique that can reliably access low-energy properties of quantum impurity systems. We present a recent extension of the method, the DM-NRG, which yields highly accurate results for dynamical quantities at arbitrary frequencies and temperatures. As an application, we determine the spectrum of a quantum dot in an external magnetic field. Furthermore, we discuss magnetic impurities with orbital degeneracy, which have been inferred in recent experiments on quantum dots in an Aharonov-Bohm geometry. It is demonstrated that for spinless electrons, interference between neighbouring levels sets the low-energy scale of the system. Switching on an external field leads to a remarkable crossover into a regime dominated by orbital Kondo screening. We predict that the broadening-induced level splitting should be clearly visible in measurements of the optical absorption power. A more general model including the electron spin is studied within an extended two-band NRG procedure. We observe competition between interference and Kondo screening, similar to the situation in two-impurity models (RKKY).
We introduce an alternative approach for obtaining smooth finite-temperature spectral functions of quantum impurity models using the numerical renormalization group (NRG) technique. It is based on calculating first the Green's function on the imaginary-frequency axis, followed by an analytic continuation to the real-frequency axis using Pad\'e approximants. The arbitrariness in choosing a suitable kernel in the conventional broadening approach is thereby removed and, furthermore, we find that the Pad\'e method is able to resolve fine details in spectral functions with less artifacts on the scale of $\ensuremath{\omega}\ensuremath{\sim}T$. We discuss the convergence properties with respect to the NRG calculation parameters (discretization $\ensuremath{\Lambda}$, zzz-averaging, truncation cutoff) and the number of Matsubara points taken into account in the analytic continuation. We test the technique on the single-impurity Anderson model and the Hubbard model (within the dynamical mean-field theory). For the Anderson impurity model, we discuss the shape of the Kondo resonance and its temperature dependence. For the Hubbard model, we discuss the inner structure of the Hubbard bands in metallic and insulating solutions at half-filling, as well as in the doped Mott insulator. Based on these test cases, we conclude that the Pad\'e approximant approach provides improved results for spectral functions at low-frequency scales of $\ensuremath{\omega}\ensuremath{\lesssim}T$ and that it is capable of resolving sharp spectral features also at high frequencies.
In the early 1970s, Wilson developed the concept of a fully nonperturbative renormalization group transformation. When applied to the Kondo problem, this numerical renormalization group (NRG) method gave for the first time the full crossover from the high-temperature phase of a free spin to the low-temperature phase of a completely screened spin. The NRG method was later generalized to a variety of quantum impurity problems. The purpose of this review is to give a brief introduction to the NRG method, including some guidelines for calculating physical quantities, and to survey the development of the NRG method and its various applications over the last 30 years. These applications include variants of the original Kondo problem such as the non-Fermi-liquid behavior in the two-channel Kondo model, dissipative quantum systems such as the spin-boson model, and lattice systems in the framework of the dynamical mean-field theory.