Evaluation of the Bethe logarithm: from atom to chemical reaction
Abstract
A general computational scheme for the (non-relativistic) Bethe logarithm is developed opening the route to `routine' evaluation of the leading-order quantum electrodynamics correction (QED) relevant for spectroscopic applications for small polyatomic and polyelectronic molecular systems. The implementation relies on Schwartz' method and minimization of a Hylleraas functional. In relation with electronically excited states, a projection technique is considered, which ensures positive definiteness of the functional over the entire parameter (photon momentum) range. Using this implementation, the Bethe logarithm is converged to a relative precision better than 1:10 for selected electronic states of the two-electron H and H, and the three-electron He and H+H molecular systems. The present work focuses at nuclear configurations near the local minimum of the potential energy surface, but the computations can be repeated also for other structures.
Keywords
Cite
@article{arxiv.2208.03033,
title = {Evaluation of the Bethe logarithm: from atom to chemical reaction},
author = {Dávid Ferenc and Edit Mátyus},
journal= {arXiv preprint arXiv:2208.03033},
year = {2023}
}