Theoretical developments for precision spectroscopy of polyatomic and polyelectronic molecules

Project Information

POLYQUANT

Grant agreement ID: 851421

DOI

10.3030/851421

Project closed

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

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (24)

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

"Hyperfine Rovibrational States of <mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML"" display=""inline""><mml:mrow><mml:msubsup><mml:mrow><mml:mi mathvariant=""normal"">H</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> in a Weak External Magnetic Field"

Author(s): Gustavo Avila, Ayaki Sunaga, Stanislav Komorovsky, Edit Mátyus
Published in: Physical Review Letters, Issue 135, 2025, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/lclp-852d

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

Rovibrational computation of H ₃ ⁺ with permutationally invariant Pekeris coordinates

Author(s): Gustavo Avila, Edit Mátyus
Published in: Molecular Physics, 2025, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2025.2542482

Editorial: 100 Years of Quantum Mechanics - All About Molecules

Author(s): Edit Mátyus, Francesco A. Evangelista
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, Page(s) 6241-6242, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.5c00702

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

Spin-Dependent Terms of the Breit–Pauli Hamiltonian Evaluated with an Explicitly Correlated Gaussian Basis Set for Molecular Computations

Author(s): Péter Jeszenszki, Péter Hollósy, Ádám Margócsy, Edit Mátyus
Published in: ACS Physical Chemistry Au, 2025, ISSN 2694-2445
Publisher: American Chemical Society (ACS)
DOI: 10.1021/acsphyschemau.5c00055

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

High-precision quantum dynamics of He2 over the b 3Πg–c 3Σg+ electronic subspace by including non-adiabatic, relativistic, and QED corrections and couplings

Author(s): Balázs Rácsai, Péter Jeszenszki, Ádám Margócsy, Edit Mátyus
Published in: The Journal of Chemical Physics, Issue 163, 2025, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0288277

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

Other (2)

Rovibrational computations for He2+ X ^2\Sigma_u^+ including non-adiabatic, relativistic and QED corrections

Author(s): Edit Mátyus, Ádám Margócsy
Published in: 2025
Publisher: (under review)
DOI: 10.48550/arxiv.2506.19120

Rovibrational computations for the He a ^3 \Sigma_u^+ state including non-adiabatic, relativistic, and QED corrections (under review)

Author(s): Ádám Margócsy, Balázs Rácsai, Péter Jeszenszki, Edit Mátyus
Published in: 2025
Publisher: (under review)
DOI: 10.48550/arxiv.2506.19116

Book chapters (1)

The Molecular Quantum electro-Dynamics Research Group in Budapest

Author(s): Edit Mátyus
Published in: Advances in Quantum Chemistry, 2025
Publisher: Elsevier
DOI: 10.1016/bs.aiq.2025.03.004