Wichmann-Kroll vacuum polarization density in a finite Gaussian basis set

TL;DR

This paper advances the calculation of QED vacuum polarization effects in hydrogen-like ions using a finite Gaussian basis, deriving analytic expressions, analyzing convergence, and proposing strategies for high-precision energy shift computations.

Contribution

It introduces an analytic expression for the linear vacuum polarization density and develops a method to achieve high-precision energy shifts using even-tempered basis sets.

Findings

Derived an analytic expression for the linear vacuum polarization density.

Analyzed convergence and numerical stability of the Gaussian basis scheme.

Proposed a strategy for extrapolating to the complete basis set limit.

Abstract

This work further develops the calculation of QED effects in a finite Gaussian basis. We focus on the non-linear ${\alpha}(Z{\alpha})^{n\ge 3}$ contribution to the vacuum polarization density, computing the energy shift of 1s$_{1/2}$ states of hydrogen-like ions. Our goal is to improve the numerical computations to achieve a precision comparable to that of Green's function methods reported in the literature. To do so, an analytic expression for the linear contribution to the vacuum polarization density is derived using Riesz projectors. Alternative formulations of the vacuum polarization density and their relation is discussed. The convergence of the finite Gaussian basis scheme is investigated, and the numerical difficulties that arise are characterized. In particular, an error analysis is performed to assess the method's robustness to numerical noise. We then report a strategy for computing the energy shift with sufficient precision to enable a sensible extrapolation of the partial-wave expansion. A key feature of the procedure is the use of even-tempered basis sets, allowing for an extrapolation towards the complete basis set limit.