Quantitative determination of the discretization and truncation errors in numerical renormalization-group calculations of spectral functions

Abstract

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 (``$z$-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.