All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
| Veröffentlicht: |
2021
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| _version_ | 1866916291397287936 |
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| author | Jeszenszki, Péter Ferenc, Dávid Mátyus, Edit |
| author_facet | Jeszenszki, Péter Ferenc, Dávid Mátyus, Edit |
| contents | 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 $Z=1$ (hydrogen) to $28$ (iron). Already for the lowest $Z$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2103_04923 |
| institution | arXiv |
| publishDate | 2021 |
| record_format | arxiv |
| spellingShingle | All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis Jeszenszki, Péter Ferenc, Dávid Mátyus, Edit Quantum Physics Chemical Physics 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 $Z=1$ (hydrogen) to $28$ (iron). Already for the lowest $Z$ 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. |
| title | All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2103.04923 |