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arXiv:1812.05906 · Chinese Physics B

Controllable precision of the projective truncation approximation for Green’s functions

Peng Fan, Ning-Hua Tong

Published Apr 1, 2019• 7 citations
arXivHTMLPDF

Abstract

Recently, we developed the projective truncation approximation for the equation of motion of two-time Green's functions (Fan et al. , Phys. Rev. B 97 , 165140 (2018)). In that approximation, the precision of results depends on the selection of operator basis. Here, for three successively larger operator bases, we calculate the local static averages and the impurity density of states of the single-band Anderson impurity model. The results converge systematically towards those of numerical renormalization group as the basis size is enlarged. We also propose a quantitative gauge of the truncation error within this method and demonstrate its usefulness using the Hubbard-I basis. We thus confirm that the projective truncation approximation is a method of controllable precision for quantum many-body systems.

DOI
10.1088/1674-1056/28/4/047102

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Recently, we developed the projective truncation approximation for the equation of motion of two-time Green's functions (Fan et al. , Phys. Rev. B 97 , 165140 (2018)). In that approximation, the precision of results depends on the selection of operator basis. Here, for three successively larger operator bases, we calculate the local static averages and the impurity density of states of the single-band Anderson impurity model. The results converge systematically towards those of numerical renormalization group as the basis size is enlarged. We also propose a quantitative gauge of the truncation error within this method and demonstrate its usefulness using the Hubbard-I basis. We thus confirm that the projective truncation approximation is a method of controllable precision for quantum many-body systems.
We extend a previously proposed rotation and truncation scheme to optimize quantum Anderson impurity calculations with exact diagonalization [Y. Lu, M. H\"oppner, O. Gunnarsson, and M. W. Haverkort, Phys. Rev. B 90, 085102 (2014)] to density-matrix renormalization group (DMRG) calculations. The method reduces the solution of a full impurity problem with virtually unlimited bath sites to that of a small subsystem based on a natural impurity orbital basis set. The later is solved by DMRG in combination with a restricted-active-space truncation scheme. The method allows one to compute Green's functions directly on the real frequency or time axis. We critically test the convergence of the truncation scheme using a one-band Hubbard model solved in the dynamical mean-field theory. The projection is exact in the limit of both infinitely large and small Coulomb interactions. For all parameter ranges, the accuracy of the projected solution converges exponentially to the exact solution with increasing subsystem size.
In the equation of motion approach to the two-time Green's functions, conventional Tyablikov-type truncation of the chain of equations is rather arbitrary and apt to violate the analytical structure of Green's functions. Here, we propose a practical way to truncate the equations of motion using operator projection. The partial projection approximation is introduced to evaluate the Liouville matrix. It guarantees the causality of Green's functions, fulfills the time translation invariance and the particle-hole symmetry, and is easy to implement in a computer. To benchmark this method, we study the Anderson impurity model using the operator basis at the level of Lacroix approximation. Improvement over conventional Lacroix approximation is observed. The distribution of Kondo screening in the energy space is studied using this method.
In previous works, the projected truncation approximation (PTA) was developed as a systematic and controlled method to truncate the equation of motion of Green's functions (GFs) for a given quantum or classical many-body Hamiltonian. The static averages are obtained self-consistently with the GF through the spectral theorem. In this work, PTA is reformulated as a self-consistent theory for the reduced density matrices (RDMs) without reference to GF. We separately discuss the issues of determining the dynamical matrix M{\bf M}M and solving the physical quantities from it. The properties of M{\bf M}M is clarified and the solution of PTA equations is cast into an over-constrained optimization problem. This makes connection of the present theory to the variational RDM theory. We discuss various issues of PTA under this formalism, including the scheme of alternative inner product, the generalized virial theorem, the generalized Wick's theorem, and the static component problem of PTA.
In this paper, we first develop the projective truncation approximation (PTA) in the Green's function equation of motion (EOM) formalism for classical statistical models. To implement PTA for a given Hamiltonian, we choose a set of basis variables and projectively truncate the hierarchical EOM. We apply PTA to the one-dimensional ϕ^{4} lattice model. Phonon dispersion and static correlation functions are studied in detail. Using one- and two-dimensional bases, we obtain results identical to and beyond the quadratic variational approximation, respectively. In particular, we analyze the power-law temperature dependence of the static averages in the low- and high-temperature limits, and we give exact exponents.
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 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.