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

TL;DR

This paper introduces a method to estimate discretization and truncation errors in numerical renormalization-group calculations of spectral functions, enabling more accurate error bars and improved comparison with other methods.

Contribution

The work presents a novel approach to quantify errors in NRG spectral functions by analyzing a series of calculations with varying states kept, providing error estimates and bounds.

Findings

Errors can be estimated by varying the number of states kept in NRG.

Overbroadening does not reduce variance and can distort results.

The method accurately bounds the Kondo peak splitting in magnetic fields.

Abstract

In the numerical renormalization group (NRG) calculations of the spectral functions of quantum impurity models, the results are 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 still 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 in 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 related spectral broadening issues are also discussed: it is shown that the overbroadening contorts the results without, surprisingly, reducing the variance of the curves. The method is applied to determine the error bounds in the Kondo peak splitting in the external magnetic field.