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arXiv:2010.04398

On the Truncation Error of Numerical Renormalization Group

Ke Yang, Ning-Hua Tong

Published Oct 9, 2020• 1 citation
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Abstract

Using the recently developed exact numerical renormalization group (NRG) method, we analyse the NRG truncation errors $δχ$ of the local magnetic susceptibility and $δF$ of the free energy for the spin-boson model (SBM). We find that for temperatures higher than a crossover temperature $T_{cr}$, as the number of kept states $M$ increases, both errors have oscillations with quasi period $\ln{M}/\ln{N_b}$ and the envelopes decrease as $ε_{tr}=Λ^{-\ln{M}/\ln{N_b}}$ ($N_b$ is the number of boson states used for each bath site). For $T \ll T_{cr}$, they decrease slower than the power law. We extract that $T_{cr} = T^{\ast} ε_{tr}$, with $T^{\ast}$ being the crossover energy scale between the declocalized and the critical fixed points of SBM. The same rule applies to $δχ$ and $δF$ calculated from the full density matrix NRG method and is expected to hold for general impurity models, allowing accurate removal of NRG truncation errors in static quantities at high temperatures.

DOI
10.48550/arxiv.2010.04398

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Using the recently developed exact numerical renormalization group (NRG) method, we analyse the NRG truncation errors δχδχδχ of the local magnetic susceptibility and δFδFδF of the free energy for the spin-boson model (SBM). We find that for temperatures higher than a crossover temperature TcrT_{cr}Tcr​, as the number of kept states MMM increases, both errors have oscillations with quasi period ln⁡M/ln⁡Nb\ln{M}/\ln{N_b}lnM/lnNb​ and the envelopes decrease as εtr=Λ−ln⁡M/ln⁡Nbε_{tr}=Λ^{-\ln{M}/\ln{N_b}}εtr​=Λ−lnM/lnNb​ (NbN_bNb​ is the number of boson states used for each bath site). For T≪TcrT \ll T_{cr}T≪Tcr​, they decrease slower than the power law. We extract that Tcr=T∗εtrT_{cr} = T^{\ast} ε_{tr}Tcr​=T∗εtr​, with T∗T^{\ast}T∗ being the crossover energy scale between the declocalized and the critical fixed points of SBM. The same rule applies to δχδχδχ and δFδFδF calculated from the full density matrix NRG method and is expected to hold for general impurity models, allowing accurate removal of NRG truncation errors in static quantities at high temperatures.
The application of Wilson's numerical renormalization group (NRG) method to dissipative quantum impurity models, in particular the sub-Ohmic spin-boson model, has led to conclusions regarding the quantum critical behavior which are in disagreement with those from other methods and which are by now recognized as erroneous. The errors of NRG remained initially undetected, because NRG delivered an internally consistent set of critical exponents satisfying hyperscaling. Here we discuss how the conspiracy of two errors---the Hilbert-space truncation error and the mass-flow error---could lead to this consistent set of exponents. Remarkably, both errors, albeit of different origin, force the system to obey naive scaling laws even when the physical model violates naive scaling. In particular, we show that a combination of the Hilbert-space truncation and mass-flow errors induce an artificial nonanalytic term in the Landau expansion of the free energy which dominates the critical behavior for bath exponents s<1/2s<1/2s<1/2.
We discuss a particular source of error in the numerical renormalization group (NRG) method for quantum impurity problems, which is related to a renormalization of impurity parameters due to the bath propagator. At any step of the NRG calculation, this renormalization is only partially taken into account, leading to systematic variation in the impurity parameters along the flow. This effect can cause qualitatively incorrect results when studying quantum-critical phenomena, as it leads to an implicit variation in the phase transition's control parameter as function of the temperature and thus to an unphysical temperature dependence of the order-parameter mass. We demonstrate the mass-flow effect for bosonic impurity models with a power-law bath spectrum, $J(\ensuremath{\omega})\ensuremath{\propto}{\ensuremath{\omega}}^{s}$, namely, the dissipative harmonic oscillator and the spin-boson model. We propose an extension of the NRG to correct the mass-flow error. Using this, we find unambiguous signatures of a Gaussian critical fixed point in the spin-boson model for s<1/2s<1/2s<1/2, consistent with mean-field behavior as expected from quantum-to-classical mapping.
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.
For a given quantum impurity model, Wilson's numerical renormalization group (NRG) naturally defines a NRG Hamiltonian whose exact eigenstates and eigenenergies are obtainable. We give exact expressions for the free energy, static, as well as dynamical quantities of the NRG Hamiltonian. The dynamical spectral function from this approach contains full excitations including intra- and intershell excitations. For the spin-boson model, we compare the spectral function obtained from the present method and the full density matrix (FDM) method, showing that while both guarantee rigorous sum rule, the full excitation approach avoids the causality problem of FDM method.
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.
We present a detailed description of the recently proposed numerical renormalization group method for models of quantum impurities coupled to a bosonic bath. Specifically, the method is applied to the spin-boson model, both in the Ohmic and sub-Ohmic cases. We present various results for static as well as dynamic quantities and discuss details of the numerical implementation, e.g., the discretization of a bosonic bath with arbitrary continuous spectral density, the suitable choice of a finite basis in the bosonic Hilbert space, and questions of convergence with respect to truncation parameters. The method is shown to provide high-accuracy data over the whole range of model parameters and temperatures, which are in agreement with exact results and other numerical data from the literature.