Atomic Bethe logarithm in the mean-field approximation

TL;DR

This paper presents a mean-field based method for calculating the Bethe logarithm in many-electron atoms, enabling efficient evaluation of quantum electrodynamics corrections like the Lamb shift with minimal electron correlation effects.

Contribution

The authors develop a novel mean-field formalism for Bethe logarithm calculation, including a modified basis set for improved accuracy near nuclei, and demonstrate its application to atoms and molecules.

Findings

Mean-field approximation yields small errors in Bethe logarithm values.

The method accurately computes Bethe logarithms for atoms from hydrogen to magnesium and argon.

Proposed scheme efficiently estimates Lamb shifts in light molecular systems.

Abstract

In this work we develop and implement a method for calculation of the Bethe logarithm for many-electron atoms. This quantity is required to evaluate the leading-order quantum electrodynamics correction to the energy and properties of atomic and molecular systems beyond the Dirac theory (the Lamb shift). The proposed formalism is based on the mean-field representation of the ground-state electronic wavefunction and of the response functions required in the Schwartz method [C. Schwartz, Phys. Rev. {\bf 123}, 1700 (1961)]. We discuss difficulties encountered in the calculations with the emphasis on the specific basis set requirements in the vicinity of the atomic nucleus. This problem is circumvented by introducing a modified basis set of exponential functions which are able to accurately represent the gradient of hydrogen-like orbitals. The Bethe logarithm is computed for ground electronic states of atoms from hydrogen to magnesium and, additionally, for argon. Whenever possible, the results are compared with the available reference data from the literature. In general, the mean-field approximation introduces a surprisingly small error in the calculated values, suggesting that the electron correlation effects are of minor importance in determination of the Bethe logarithm. Finally, we propose a robust scheme to evaluate the Lamb shift for arbitrary light molecular systems at little computational cost. As an illustration, the method is used to calculate Lamb shifts of the vibrational levels of the nitrogen molecule.