Theoretical developments for precision spectroscopy of polyatomic and polyelectronic molecules

Informazioni relative al progetto

POLYQUANT

ID dell’accordo di sovvenzione: 851421

DOI

10.3030/851421

Progetto chiuso

Data della firma CE 5 Novembre 2019

Data di avvio 1 Gennaio 2020

Data di completamento 31 Agosto 2025

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale

€ 1 424 175,00

Contributo UE

€ 1 424 175,00

Coordinato da

EOTVOS LORAND TUDOMANYEGYETEM
Hungary

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Pubblicazioni

Peer reviewed articles (24)

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

Autori: Dávid Ferenc, Péter Jeszenszki, and Edit Mátyus
Pubblicato in: The Journal of Chemical Physics, 2022, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0075097

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

Autori: Balázs Rácsai, Dávid Ferenc, Ádám Margócsy, Edit Mátyus
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, Pagina/e 211102, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0213079

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

Autori: Péter Hollósy, Péter Jeszenszki, Edit Mátyus
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 5122-5132, ISSN 1549-9618
Editore: 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"

Autori: Gustavo Avila, Ayaki Sunaga, Stanislav Komorovsky, Edit Mátyus
Pubblicato in: Physical Review Letters, Numero 135, 2025, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/lclp-852d

Variational Dirac–Coulomb explicitly correlated computations for atoms and molecules

Autori: Péter Jeszenszki, Dávid Ferenc, and Edit Mátyus
Pubblicato in: The Journal of Chemical Physics, 2022, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0075096

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

Autori: Dávid Ferenc, Péter Jeszenszki, and Edit Matyus
Pubblicato in: The Journal of Chemical Physics, 2022, ISSN 0021-9606
Editore: 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

Autori: Péter Jeszenszki; Edit Mátyus
Pubblicato in: The Journal of Chemical Physics, 2023, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0136360

Rovibrational computation of H ₃ ⁺ with permutationally invariant Pekeris coordinates

Autori: Gustavo Avila, Edit Mátyus
Pubblicato in: Molecular Physics, 2025, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2025.2542482

Editorial: 100 Years of Quantum Mechanics - All About Molecules

Autori: Edit Mátyus, Francesco A. Evangelista
Pubblicato in: Journal of Chemical Theory and Computation, Numero 21, 2025, Pagina/e 6241-6242, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.5c00702

All-order explicitly correlated relativistic computations for atoms and molecules

Autori: Péter Jeszenszki, Dávid Ferenc, Edit Mátyus
Pubblicato in: The Journal of Chemical Physics, Numero 154/22, 2021, Pagina/e 224110, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0051237

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

Autori: Miklos Ronto; Peter Jeszenszki; Edit Mátyus; Eli Pollak
Pubblicato in: Physical Review A, Numero 1, 2023, ISSN 2469-9934
Editore: Americal Physical Society
DOI: 10.1103/physreva.107.012204

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

Autori: Edit Mátyus; Dávid Ferenc; Péter Jeszenszki; Ádám Margócsy
Pubblicato in: ACS Phys Chem Au, Numero 1, 2023, ISSN 2694-2445
Editore: ACS
DOI: 10.48550/arxiv.2211.02389

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

Autori: Eszter Saly; Dávid Ferenc; Edit Mátyus
Pubblicato in: Molecular Physics, Numero 2, 2023, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2022.2163714

Evaluation of the Bethe logarithm: from atom to chemical reaction

Autori: Dávid Ferenc; Edit Mátyus
Pubblicato in: Journal of Physical Chemistry A, Numero 3, 2023, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.2c05790

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

Autori: Ádám Nonn, Ádám Margócsy, Edit Mátyus
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 4385-4395, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.4c00128

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

Autori: Dávid Ferenc, Vladimir I. Korobov, Edit Mátyus
Pubblicato in: Physical Review Letters, Numero 125/21, 2020, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/physrevlett.125.213001

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

Autori: Péter Jeszenszki; Robbie T. Ireland; Robbie T. Ireland; Dávid Ferenc; Edit Mátyus
Pubblicato in: International Journal of Quantum Chemistry, Numero 1, 2022, ISSN 0020-7608
Editore: John Wiley & Sons Inc.
DOI: 10.1002/qua.26819

Lower Bounds for Nonrelativistic Atomic Energies

Autori: Robbie T. Ireland; Robbie T. Ireland; Péter Jeszenszki; Edit Mátyus; Rocco Martinazzo; Miklos Ronto; Eli Pollak
Pubblicato in: ACS Physical Chemistry Au, Numero 1, 2022, ISSN 2694-2445
Editore: American Chemical Society
DOI: 10.1021/acsphyschemau.1c00018

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

Autori: Ádám Margócsy, Edit Mátyus
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, Pagina/e 204103, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0193250

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

Autori: Dávid Ferenc, Edit Mátyus
Pubblicato in: Physical Review A, Numero 107, 2023, Pagina/e 052803, ISSN 2469-9926
Editore: 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

Autori: Péter Jeszenszki, Péter Hollósy, Ádám Margócsy, Edit Mátyus
Pubblicato in: ACS Physical Chemistry Au, 2025, ISSN 2694-2445
Editore: 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

Autori: Edit Mátyus; Dávid Ferenc
Pubblicato in: Molecular Physics, 2022, ISSN 0026-8976
Editore: 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

Autori: Balázs Rácsai, Péter Jeszenszki, Ádám Margócsy, Edit Mátyus
Pubblicato in: The Journal of Chemical Physics, Numero 163, 2025, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0288277

Benchmark potential energy curve for collinear H3

Autori: Dávid Ferenc, Edit Mátyus
Pubblicato in: Chemical Physics Letters, 2022, ISSN 0009-2614
Editore: 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

Autori: Edit Mátyus, Ádám Margócsy
Pubblicato in: 2025
Editore: (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)

Autori: Ádám Margócsy, Balázs Rácsai, Péter Jeszenszki, Edit Mátyus
Pubblicato in: 2025
Editore: (under review)
DOI: 10.48550/arxiv.2506.19116

Book chapters (1)

The Molecular Quantum electro-Dynamics Research Group in Budapest

Autori: Edit Mátyus
Pubblicato in: Advances in Quantum Chemistry, 2025
Editore: Elsevier
DOI: 10.1016/bs.aiq.2025.03.004