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Theoretical developments for precision spectroscopy of polyatomic and polyelectronic molecules

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Publications

On the Breit interaction in an explicitly correlated variational Dirac–Coulomb framework

Author(s): Dávid Ferenc, Péter Jeszenszki, and Edit Mátyus
Published in: The Journal of Chemical Physics, 2022, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0075097

Variational Dirac–Coulomb explicitly correlated computations for atoms and molecules

Author(s): Péter Jeszenszki, Dávid Ferenc, and Edit Mátyus
Published in: The Journal of Chemical Physics, 2022, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0075096

Variational versus perturbative relativistic energies for small and light atomic and molecular systems

Author(s): Dávid Ferenc, Péter Jeszenszki, and Edit Matyus
Published in: The Journal of Chemical Physics, 2022, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0105355

All-order explicitly correlated relativistic computations for atoms and molecules

Author(s): Péter Jeszenszki, Dávid Ferenc, Edit Mátyus
Published in: The Journal of Chemical Physics, 154/22, 2021, Page(s) 224110, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0051237

Nonadiabatic, Relativistic, and Leading-Order QED Corrections for Rovibrational Intervals of He 4

Author(s): Dávid Ferenc, Vladimir I. Korobov, Edit Mátyus
Published in: Physical Review Letters, 125/21, 2020, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.125.213001

On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians

Author(s): Péter Jeszenszki; Robbie T. Ireland; Robbie T. Ireland; Dávid Ferenc; Edit Mátyus
Published in: International Journal of Quantum Chemistry, 1, 2022, ISSN 0020-7608
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/qua.26819

Lower Bounds for Nonrelativistic Atomic Energies

Author(s): Robbie T. Ireland; Robbie T. Ireland; Péter Jeszenszki; Edit Mátyus; Rocco Martinazzo; Miklos Ronto; Eli Pollak
Published in: ACS Physical Chemistry Au, 1, 2022, ISSN 2694-2445
Publisher: American Chemical Society
DOI: 10.1021/acsphyschemau.1c00018

Vibronic mass computation for the <i>EF</i>–<i>GK</i>–<i>H</i> <sup>1</sup>Σ<sub>g</sub><sup>+</sup> manifold of molecular hydrogen

Author(s): Edit Mátyus; Dávid Ferenc
Published in: Molecular Physics, 2022, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2022.2074905

Benchmark potential energy curve for collinear H3

Author(s): Dávid Ferenc, Edit Mátyus
Published in: Chemical Physics Letters, 2022, ISSN 0009-2614
Publisher: Elsevier BV
DOI: 10.1016/j.cplett.2022.139734

Evaluation of the Bethe logarithm: from atom to chemical reaction

Author(s): Dávid Ferenc, Edit Mátyus
Published in: 2022
Publisher: (not yet available)