Theoretical developments for precision spectroscopy of polyatomic and polyelectronic molecules

Project Information

POLYQUANT

Grant agreement ID: 851421

DOI 10.3030/851421

EC signature date 5 November 2019

Start date 1 January 2020

End date 31 August 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 424 175,00

EU contribution € 1 424 175,00

Coordinated by

EOTVOS LORAND TUDOMANYEGYETEM
Hungary

Publications

Peer reviewed articles (19)

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

Regularized relativistic corrections for polyelectronic and polyatomic systems with explicitly correlated Gaussians

Author(s): Balázs Rácsai, Dávid Ferenc, Ádám Margócsy, Edit Mátyus
Published in: The Journal of Chemical Physics, Issue 160, 2024, Page(s) 211102, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0213079

One-Particle Operator Representation over Two-Particle Basis Sets for Relativistic QED Computations

Author(s): Péter Hollósy, Péter Jeszenszki, Edit Mátyus
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 5122-5132, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00270

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

Relativistic two-electron atomic and molecular energies using LS coupling and double groups: Role of the triplet contributions to singlet states

Author(s): Péter Jeszenszki; Edit Mátyus
Published in: The Journal of Chemical Physics, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0136360

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, Issue 154/22, 2021, Page(s) 224110, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0051237

Lower bounds on par with upper bounds for few-electron atomic energies

Author(s): Miklos Ronto; Peter Jeszenszki; Edit Mátyus; Eli Pollak
Published in: Physical Review A, Issue 1, 2023, ISSN 2469-9934
Publisher: Americal Physical Society
DOI: 10.1103/physreva.107.012204

The Bethe-Salpeter QED wave equation for bound-state computations of atoms and molecules

Author(s): Edit Mátyus; Dávid Ferenc; Péter Jeszenszki; Ádám Margócsy
Published in: ACS Phys Chem Au, Issue 1, 2023, ISSN 2694-2445
Publisher: ACS
DOI: 10.48550/arxiv.2211.02389

Pre-Born–Oppenheimer energies, leading-order relativistic and QED corrections for electronically excited states of molecular hydrogen

Author(s): Eszter Saly; Dávid Ferenc; Edit Mátyus
Published in: Molecular Physics, Issue 2, 2023, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2022.2163714

Evaluation of the Bethe logarithm: from atom to chemical reaction

Author(s): Dávid Ferenc; Edit Mátyus
Published in: Journal of Physical Chemistry A, Issue 3, 2023, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.2c05790

Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules

Author(s): Ádám Nonn, Ádám Margócsy, Edit Mátyus
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 4385-4395, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00128

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, Issue 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, Issue 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, Issue 1, 2022, ISSN 2694-2445
Publisher: American Chemical Society
DOI: 10.1021/acsphyschemau.1c00018

QED corrections to the correlated relativistic energy: One-photon processes

Author(s): Ádám Margócsy, Edit Mátyus
Published in: The Journal of Chemical Physics, Issue 160, 2024, Page(s) 204103, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0193250

Pre–Born-Oppenheimer Dirac-Coulomb-Breit computations for two-body systems

Author(s): Dávid Ferenc, Edit Mátyus
Published in: Physical Review A, Issue 107, 2023, Page(s) 052803, ISSN 2469-9926
Publisher: American Physical Society
DOI: 10.1103/physreva.107.052803

Vibronic mass computation for the <i>EF</i>–<i>GK</i>–<i>H</i> ¹Σ_g⁺ 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