All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
Quantum Physics
2024-06-19 v1 Chemical Physics
Abstract
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei approximation. The procedure is tested for nuclear charge numbers from (hydrogen) to (iron). Already for the lowest values, a significant difference is observed from leading-order Foldy-Woythusen perturbation theory, but the observed deviations are smaller than the estimated self-energy and vacuum polarization corrections.
Cite
@article{arxiv.2103.04923,
title = {All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis},
author = {Péter Jeszenszki and Dávid Ferenc and Edit Mátyus},
journal= {arXiv preprint arXiv:2103.04923},
year = {2024}
}