Calculation of Araki-Sucher correction for many-electron systems
Abstract
We consider the evaluation of the Araki-Sucher correction for arbitrary many-electron atomic and molecular systems. This contribution appears in the leading-order quantum electrodynamics corrections to the energy of a bound state. The conventional one-electron basis set of Gaussian-type orbitals is adopted; this leads to two-electron matrix elements which are evaluated with the help of the generalized McMurchie-Davidson scheme. We also consider the convergence of the results towards the complete basis set. A rigorous analytic result for the convergence rate is obtained and verified by comparing with independent numerical values for the helium atom. Finally, we present a selection of numerical examples and compare our results with the available reference data for small systems. In contrast with other methods used for the evaluation of the Araki-Sucher correction, our method is not restricted to few-electron atoms or molecules. This is illustrated by calculations for several many-electron atoms and molecules.
- Publication:
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Physical Review A
- Pub Date:
- November 2017
- DOI:
- arXiv:
- arXiv:1710.02468
- Bibcode:
- 2017PhRvA..96e2510B
- Keywords:
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- Physics - Chemical Physics
- E-Print:
- submitted to Phys. Rev. A