Publications

Peer-review publications

  1. Trond Saue, Does chemistry need more physics?, Pure and Applied Chemistry, 97 (2025) 1255 DOI:10.1515/pac-2025-0497
  2. Dávid Ferenc, Maen Salman and Trond Saue, Gaussian-basis-set approach to one-loop self-energy, Physical Review A 111 (2025) L040802 DOI:10.1103/PhysRevA.111.L040802
  3. Gabriele Fabbro, Johann Pototschnig and Trond Saue, Beyond the Dailey–Townes Model: Chemical Information from the Electric Field Gradient, The Journal of Physical Chemistry A, Article ASAP, DOI: 10.1021/acs.jpca.4c0688
  4. Maen Salman and Trond Saue: Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation, Phys. Rev. A 108 (2023) 012808 (article) (arXiv)
  5. Ayaki Sunaga, Maen Salman and Trond Saue: 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations, J. Chem. Phys. 157 (2022) 164101 (article), (arXiv)
  6. Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, Trond Saue, Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple, J. Chem. Phys. 157 (2022) 114106 (article) (arXiv)

Preprints

  1. Jan Brandejs, Trond Saue, Andre Severo Pereira Gomes, Lucas Visscher and Paolo Bientinesi: Report on the second Toulouse Tensor Workshop arXiv:2602.05490
  2. Gabriele Fabbro, Jan Brandejs and Trond Saue: The nuclear electric quadrupole moment of 87Sr from highly accurate molecular relativistic calculations, arXiv:2602.00855
  3. Jan Brandejs, Niklas Hörnblad, Edward F. Valeev, Alexander Heinecke, Jeff Hammond, Devin Matthews and Paolo Bientinesi, Tensor Algebra Processing Primitives (TAPP): Towards a Standard for Tensor Operations, arXiv:2601.07827
  4. Ryan Benazzouk, Maen Salman, Trond Saue, Wichmann-Kroll vacuum polarization density in a finite Gaussian basis set arXiv:2512.16569
  5. Per Sehlstedt, Jan Brandejs, Paolo Bientinesi and Lars Karlsson, The Software Landscape for the Density Matrix Renormalization Group, arXiv:2506.12629
  6. Trond Saue, Does chemistry need more physics ? arXiv:2504.19003
  7. Gabriele Fabbro, Jan Brandejs, Trond Saue, Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory arXiv:2504.18516
  8. Dávid Ferenc, Maen Salman, Trond Saue, Gaussian basis set approach to one-loop self-energy arXiv:2501.10027 (2025)
  9. Gabriele Fabbro, Johann Pototschnig and Trond Saue,Beyond the Dailey-Townes model: chemical information from the electric field gradient, arXiv:2410.08386 (2024)
  10. Jan Brandejs, Johann Pototschnig and Trond Saue, Generating coupled cluster code for modern distributed memory tensor software, arXiv:2409.06759 (2024)

Plenary lectures

  1. Jan Brandejs: The story of TAPP – the “BLAS for tensors” and its use in DIRAC, Reusable Libraries in Quantum Chemistry (WATOC satellite), June 30 2025
  2. Trond Saue: Towards Highly Accurate Calculations of Molecular Properties (pdf), 63rd Sanibel meeting, St Agustine, Florida, Feb 28 2024.
  3. Trond Saue: Does chemistry need more physics ?, (handout), 17th Theoretical Chemistry Symposium (TCS 2021), (India/zoom) Dec 11 2021

Invited talks

  1. Trond Saue: Towards Highly Accurate Calculations of Molecular Properties (pdf) , 13th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Oslo, June 23 2025
  2. Trond Saue: Molecular QED (pdf), Numerical Methods in Quantum Chemistry 2025, Berlin, June 19 2025
  3. Trond Saue: QED for molecules (pdf) at the 11th Molecular Quantum Mechanics Conference (MQM2025) in Kyoto, May 26 2025.
  4. Trond Saue: Light-matter interaction in a relativistic perspective (pdf), Theory around XFELS, Marseille, France, Nov 20 2024.
  5. Trond Saue: Beyond the Dailey-Townes model: chemical information from the electric field gradient (pdf), 11th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP2024), Qingdao, China, Oct 14 2024
  6. Trond Saue: Towards molecular QED (pdf), 14th REHE conference, Amersfoort, the Netherlands, Oct 7 2024.
  7. Jan Brandejs: Generating coupled cluster code for modern distributed memory tensor software , 8-th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry, Sapporo, Japan, June 17 2024.
  8. Trond Saue: Beyond the Dailey-Townes model: chemical information from the electric field gradient, TRAINS conference (celebrating the 70 years anniversary of Trygve Helgaker, Sundvolden hotel outside Oslo (Norway), Nov 27 2023.
  9. Trond Saue: Beyond the Dailey-Townes model: chemical information from the Electric Field Gradient (EFG) (pdf), Quantum Systems in Chemistry and Physics, and Biology, Jaipur (Rajasthan) India , Oct 19 2023
  10. Trond Saue: Does chemistry need more physics ?, (handout), 17th International Congress of Quantum Chemistry (ICQC 2023), Bratislava, Slovakia, June 30 2023
  11. Trond Saue: Electron correlation in a relativistic perspective (handout) at the the conference Numerical Methods in Quantum Chemistry 2023 held June 5 - 8 2023 in Tromsø, Norway.
  12. Trond Saue: Does chemistry need more physics ? (handout) at the 28th Austin Symposium on Molecular Structure and Dynamics at Dallas Feb 19 2023
  13. Trond Saue: Quaternions and relativity (full talk), workshop The analysis of relativistic quantum systems at the Centre International de Rencontres Mathématiques (CIRM) in Marseille. Jan 9 2023
  14. Trond Saue: Does chemistry need more physics ? (handout)13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics ( REHE-22 ) in Assisi, Italy. Sep 27 2022
  15. Trond Saue: Does chemistry need more physics ? (handout), 25th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP 2022) in Toruń, Poland, June 21 2022

Contributed talks

  1. Dávid Ferenc: Gaussian basis set approach to one-loop self-energy: Towards diatomic molecules, [https://wiki.lct.jussieu.fr/gdrnbody/index.php?title=Accueil|Third General Meeting of GDR NBODY: Interdisciplinarity conference on many-body theory (ICMBT)]], June 18 2025
  2. Ryan Benazzouk: Vacuum polarization in a finite Gaussian basis, [https://wiki.lct.jussieu.fr/gdrnbody/index.php?title=Accueil|Third General Meeting of GDR NBODY: Interdisciplinarity conference on many-body theory (ICMBT)]], June 18 2025
  3. Gabriele Fabbro: Highly Accurate Molecular Properties using Relativistic Coupled Cluster Theory , 14th REHE conference, Amersfoort, the Netherlands, Oct 10 2024.
  4. Ryan Benazzouk: Vacuum polarization in a finite Gaussian basis, 14th REHE conference, Amersfoort, the Netherlands, Oct 10 2024.
  5. Dávid Ferenc: Evaluation of the self-energy correction in a finite-basis approximation, 14th REHE conference, Amersfoort, the Netherlands, Oct 9 2024.
  6. Gabriele Fabbro: Coupled Cluster Method for Molecular Properties, 20th ETSF Young Researchers’ Meeting (YRM 2024), Toulouse, France, May 27 2024
  7. Jan Brandejs: Generating coupled cluster code for modern distributed memory tensor software, 7th Users' Conference of IT4Innovations, Czech National Supercomputer Center in Ostrava, Oct 30 2023
  8. Jan Brandejs: Generating coupled cluster code for modern distributed memory tensor software, ICQC Satellite Meeting Strong Correlation in Molecules in Znojmo, Czech Republic, June 20 - 23 2023
  9. Johann Pototschnig: Relativistic effects and orbital contributions to the electric field gradient, ICQC Satellite Meeting Strong Correlation in Molecules in Znojmo, Czech Republic, June 20 - 23 2023
  10. Trond Saue: Effective QED-potentials for molecular calculations, EMMI workshop Accurate relativistic treatment of multi-electron atoms and applications to Super-heavy elements, Paris, France, Oct 25 2023
  11. Maen Salman: Vacuum polarization effects within the finite basis framework, EMMI workshop Accurate relativistic treatment of multi-electron atoms and applications to Super-heavy elements, Paris, France, Oct 26 2023
  12. Johann Pototschnig: Integral and tensor interfaces and their use on supercomputers, EMMI workshop Accurate relativistic treatment of multi-electron atoms and applications to Super-heavy elements, Paris, France, Oct 24 2023
  13. Johann Pototschnig: Nuclear quadrupole coupling in a relativistic framework - Chemical insights using the Dailey-Townes model XIVth Workshop on Modern Methods in Quantum Chemistry, Mariapfarr, Austria, Feb 27 2023
  14. Maen Salman: Vacuum polarization in the finite basis Dirac problem 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics ( REHE-22 ) in Assisi, Italy. Sep 29 2022

Seminars

  1. Trond Saue: Vacuum polarization in a finite basis (pdf), in the Faculty of Physics, University of Physics, Warszaw. Nov 21 2025. Host: Krzysztof Pachucki
  2. Trond Saue: Light-matter interaction in a relativistic perspective (pdf), in the Faculty of Physics, University of Physics, Warszaw. Nov 21 2025. Host: Dominika Zgid.
  3. Trond Saue: Light-matter interaction in a relativistic perspective (pdf) at The Department of Physical and Theoretical Chemistry, Comenius University in Bratislava, Nov 14 2025
  4. Trond Saue: Vacuum polarization in a finite basis (pdf) in the group of Edit Matyus in Budapest, Nov 12 2025
  5. Trond Saue: Nuclear size effects in rovibrational spectra: A tale with a twist (pdf) for the Department of Chemistry at the Eötvös Loránd University in Budapest, Nov 13 2025
  6. Gabriele Fabbro: Highly Accurate Expectation Values using High-Order Relativistic Coupled Cluster Theory, Norwegian University of Science and Technology (NTNU), June 11 2025
  7. Jan Brandejs: The case of TAPP and its use in DIRAC at the 28th DIRAC Working Group Meeting 2025, SDU, Odense, DK, June 5 2025
  8. Dávid Ferenc: Towards rigorous QED corrections in diatomic molecules at the 28th DIRAC Working Group Meeting 2025, SDU, Odense, DK, June 4 2025
  9. Dávid Ferenc: Challenges in molecular QED: the self-energy at the THEO group meeting, Toulouse, France, March 13 2025
  10. Dávid Ferenc: Challenges in molecular QED: the self-energy in the EMC2 working group on the Jussieu campus, Feb 18 2025
  11. Trond Saue: Towards Highly Accurate Calculations of Molecular Properties (pdf) in the group of Jürgen Gauss at the Johannes Gutenberg-Universität Mainz, Feb 14 2025
  12. Jan Brandejs: Systematic and sustainable CC development on current HPC platforms, at the THEO group meeting, Toulouse, France, Nov 7 2024.
  13. Gabriele Fabbro:Highly Accurate Molecular Properties using High-Order Relativistic Coupled Cluster Theory at the THEO group meeting, Toulouse, France, July 27 2024.
  14. Trond Saue: Towards Molecular QED Max-Planck-Institut für Kernphysik, Heidelberg, Germany, July 23 2024.
  15. Dávid Ferenc: One-loop self-energy in a Gaussian basis, Max-Planck-Institut für Kernphysik, Heidelberg, Germany, July 22 2024.
  16. Dávid Ferenc: Self-energy in a Finite Basis, DIRAC Working Group Meeting, Odense, Denmark, June 5 2024
  17. Dávid Ferenc: Self-energy correction in a finite basis at the THEO group meeting, Toulouse, France, May 16 2024.
  18. Jan Brandejs: Generating coupled cluster code for modern distributed memory tensor software, research group of Lucas Visscher, Vrije Universitet Amsterdam Feb 29 2024.
  19. Trond Saue: Beyond the Dailey-Townes model: chemical information from the Electric Field Gradient (EFG), Vrije Universitet in Amsterdam, Jan 10 2024
  20. Gabriele Fabbro: Beyond the Dailey-Townes model: chemical information from the electric field gradient in a relativistic framework , University of Trieste, Dec 19 2023
  21. Ryan Benazzouk: The Bogoliubov-Dirac-Fock model and its finite basis approximation at the THEO group meeting, Toulouse, France, November 9 2023
  22. Jan Brandejs:Generating coupled cluster code for modern distributed memory tensor software, research group of Andreas Grüneis, TU Wien, Oct 9 2023
  23. Maen Salman:Relativity and QED in atomic and molecular problems at the NanoX-FeRMI days April 5 2023
  24. Ryan Benazzouk: A mean field model for quantum electrodynamics : the Bogoliubov-Dirac-Fock model at the Institut de Mathématiques de Bourgogne. March 16 2023
  25. Ryan Benazzouk: A mean field model for Quantum Electrodynamics at the THEO group meeting, Toulouse, France, March 9 2023
  26. Jan Brandejs: Generating coupled cluster code for modern distributed memory tensor software at the THEO group meeting, Toulouse, France, Nov 10 2022
  27. Trond Saue : Does chemistry need more physics ?, Norwegian University of Science and Technology in Trondheim, under the auspices of Henrik Koch. Oct 17 2022
  28. Trond Saue : Does chemistry need more physics ? (handout), Mini-symposium on relativistic electronic structure, PhLAM (Physique des Lasers, Atomes et Molécules) laboratory at the university of Lille, France, Nov 10 2021
  29. Jan Brandejs: Generating coupled cluster code for modern distributed memory tensor software at the DIRAC Working Group Meeting, SDU Odense, Denmark, May 31 2023
  30. Gabriele Fabbro: Analysis and calculation of electric field gradient in molecules in relativistic framework at the the DIRAC Working Group Meeting, SDU Odense, Denmark, May 31 2023
  31. Johann Pototschnig: Breit Term - A Classical Viewpoint at the the DIRAC Working Group Meeting, SDU Odense, Denmark, June 1 2022
  32. Johann Pototschnig: Integral libraries and interfaces at the the DIRAC Working Group Meeting, SDU Odense, Denmark, May 31 2023
  33. Johann Pototschnig: Retardation and magnetic contributions in quantum chemistry at the THEO group meeting, Toulouse, France, June 2022
  34. Johann Pototschnig: Improving computational efficiency in quantum chemistry at the THEO group meeting, Toulouse, France, May 2023

Posters

  1. Jan Brandejs: Generating coupled cluster code for modern distributed memory tensor software, The International Conference for High Performance Computing, Networking, Storage, and Analysis (SC24), Atlanta, USA, Nov 17 - 22 2024.
  2. Dávid Ferenc: Self-energy correction in a Gaussian basis, European summerschool in quantum chemistry (ESQC)
  3. Maen Salman: Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation at the joint meeting of the "Proton Radius European Network" (PREN 2023) and the "Muonic Atom Spectroscopy Theory Initiative" (μASTI) taking place June 26-30, 2023 at the Johannes Gutenberg University Mainz.
  4. Dávid Ferenc: Evaluation of self-energy correction in a finite-basis approximation, International Conference on Precision Physics of Simple Atomic Systems, PSAS'2024, Zürich, June 12 2024.
  5. Maen Salman: Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation (zenodo) International Conference on Precision Physics and Fundamental Physical Constants (FFK 2023)
  6. Jan Brandejs: Generating coupled cluster code for modern distributed memory tensor software ESQC 2023 European summerschool in quantum chemistry, Palermo, Italy, Sep 18 2022
  7. Gabriele Fabbro: Analysis and calculation of electric field gradient in molecules in relativistic framework ESQC 2023 European summerschool in quantum chemistry, Palermo, Italy, Sep 18 2022
  8. Johann Pototschnig : Chemical insight from an improved Dailey–Townes model of nuclear quadrupole coupling 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics ( REHE-22 ) in Assisi, Italy. Sep 27 2022
  9. Gabriele Fabbro: Beyond the Dailey-Townes model: chemical information from the electric field gradient Molecular Response Properties Summer School 2023, Stockholm, Sweden Jun 13 2023
  1. Trond Saue: “Einstein et la chimie” (slides)popular science presentation in the philosophy assocation Aldéran in Toulouse, May 5 2023