==== Publications ==== === Peer-review publications === - Dávid Ferenc, Maen Salman and Trond Saue, //Gaussian-basis-set approach to one-loop self-energy//, Physical Review A **111** (2025) L040802 [[https://doi.org/10.1103/PhysRevA.111.L040802|DOI:10.1103/PhysRevA.111.L040802]] - 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, [[https://doi.org/10.1021/acs.jpca.4c06884|DOI: 10.1021/acs.jpca.4c0688]] - 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 ([[https://doi.org/10.1103/PhysRevA.108.012808|article]]) ([[https://arxiv.org/abs/2304.09008|arXiv]]) - Ayaki Sunaga, Maen Salman and Trond Saue: //4-component relativistic Hamiltonian with effective QED potentials for molecular calculations//, J. Chem. Phys. **157** (2022) 164101 ([[https://doi.org/10.1063/5.0116140|article]]), ([[https://arxiv.org/abs/2207.14101|arXiv]]) - 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 ([[https://doi.org/10.1063/5.0095112|article]]) ([[https://arxiv.org/abs/2204.03977|arXiv]]) === Preprints === - Trond Saue, //Does chemistry need more physics ?// [[https://arxiv.org/abs/2504.19003|arXiv:2504.19003]] - Gabriele Fabbro, Jan Brandejs, Trond Saue, //Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory// [[https://arxiv.org/abs/2504.18516|arXiv:2504.18516]] - Dávid Ferenc, Maen Salman, Trond Saue, //Gaussian basis set approach to one-loop self-energy// [[https://doi.org/10.48550/arXiv.2501.10027| arXiv:2501.10027]] (2025) - Gabriele Fabbro, Johann Pototschnig and Trond Saue,//Beyond the Dailey-Townes model: chemical information from the electric field gradient//, [[https://doi.org/10.48550/arXiv.2410.08386|arXiv:2410.08386]] (2024) - Jan Brandejs, Johann Pototschnig and Trond Saue, //Generating coupled cluster code for modern distributed memory tensor software//, [[https://arxiv.org/abs/2409.06759|arXiv:2409.06759]] (2024) === Plenary lectures === - __Trond Saue__: //Towards Highly Accurate Calculations of Molecular Properties// ([[https://doi.org/10.5281/zenodo.10725114|pdf]]), [[https://sanibelsymposium.qtp.ufl.edu/|63rd Sanibel meeting]], St Agustine, Florida, Feb 28 2024. - __Trond Saue__: //Does chemistry need more physics ?//, ([[https://doi.org/10.5281/zenodo.5773840|handout]]), 17th Theoretical Chemistry Symposium [[https://www.iiserkol.ac.in/~tcs2021/|(TCS 2021)]], (India/zoom) Dec 11 2021 === Invited talks === - __Trond Saue__: //Light-matter interaction in a relativistic perspective// ([[https://doi.org/10.5281/zenodo.14202967|pdf]]), [[https://xrayfel.github.io/|Theory around XFELS]], Marseille, France, Nov 20 2024. - __Trond Saue__: //Beyond the Dailey-Townes model: chemical information from the electric field gradient//, [[https://www.istcp2024.com/web/index.html|11th Triennial Congress of the International Society for Theoretical Chemical Physics]] (ISTCP2024), Qingdao, China, Oct 14 2024 - __Trond Saue__: //Towards molecular QED//, [[https://www.rehe2024.nl/|14th REHE conference]], Amersfoort, the Netherlands, Oct 7 2024. - __Jan Brandejs__: //Generating coupled cluster code for modern distributed memory tensor software// , [[https://www.cat.hokudai.ac.jp/jcs8/|8-th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry]], Sapporo, Japan, June 17 2024. - __Trond Saue__: //Beyond the Dailey-Townes model: chemical information from the electric field gradient//, [[https://www.mn.uio.no/hylleraas/english/news-and-events/events/events-in-oslo/2023/birthday-conference.html|TRAINS]] conference (celebrating the 70 years anniversary of [[https://www.mn.uio.no/kjemi/english/people/aca/helgaker/|Trygve Helgaker]], Sundvolden hotel outside Oslo (Norway), Nov 27 2023. - __Trond Saue__: //Beyond the Dailey-Townes model: chemical information from the Electric Field Gradient (EFG)// ([[https://doi.org/10.5281/zenodo.10054406|pdf]]), [[https://sites.google.com/view/qscp-xxvi/home|Quantum Systems in Chemistry and Physics, and Biology]], Jaipur (Rajasthan) India , Oct 19 2023 - __Trond Saue__: //Does chemistry need more physics ?//, ([[https://doi.org/10.5281/zenodo.8134506|handout]]), [[https://icqc2021.org/|17th International Congress of Quantum Chemistry (ICQC 2023)]], Bratislava, Slovakia, June 30 2023 - __Trond Saue__: //Electron correlation in a relativistic perspective// ([[https://doi.org/10.5281/zenodo.8072107|handout]]) at the the conference [[https://mrchemsoft.no/nmqc-2023/|Numerical Methods in Quantum Chemistry 2023]] held June 5 - 8 2023 in Tromsø, Norway. - __Trond Saue__: //Does chemistry need more physics ?// ([[https://doi.org/10.5281/zenodo.7674647|handout]]) at the [[https://sites.smu.edu/dedman/austinsymposium/index.html|28th Austin Symposium on Molecular Structure and Dynamics at Dallas]] Feb 19 2023 - __Trond Saue__: //Quaternions and relativity// ([[https://doi.org/10.5281/zenodo.7516661|full talk]]), workshop [[https://conferences.cirm-math.fr/2746.html|The analysis of relativistic quantum systems]] at the Centre International de Rencontres Mathématiques (CIRM) in Marseille. Jan 9 2023 - __Trond Saue__: //Does chemistry need more physics ?// ([[https://doi.org/10.5281/zenodo.7213188|handout]])[[https://www.rehe2020.it|13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics ( REHE-22 )]] in Assisi, Italy. Sep 27 2022 - __Trond Saue__: //Does chemistry need more physics ?// ([[https://doi.org/10.5281/zenodo.7861831|handout]]), 25th International Workshop on Quantum Systems in Chemistry, Physics and Biology ([[http://qscp.fizyka.umk.pl/|QSCP 2022]]) in Toruń, Poland, June 21 2022 === Contributed talks === - __Gabriele Fabbro__: //Highly Accurate Molecular Properties using Relativistic Coupled Cluster Theory //, [[https://www.rehe2024.nl/|14th REHE conference]], Amersfoort, the Netherlands, Oct 10 2024. - __Ryan Benazzouk__: //Vacuum polarization in a finite Gaussian basis//, [[https://www.rehe2024.nl/|14th REHE conference]], Amersfoort, the Netherlands, Oct 10 2024. - __Dávid Ferenc__: //Evaluation of the self-energy correction in a finite-basis approximation//, [[https://www.rehe2024.nl/|14th REHE conference]], Amersfoort, the Netherlands, Oct 9 2024. - __Gabriele Fabbro__: //Coupled Cluster Method for Molecular Properties//, 20th [[https://www.etsf.eu/|ETSF]] Young Researchers’ Meeting [[https://lcpq.github.io/yrm2024/about/|(YRM 2024)]], Toulouse, France, May 27 2024 - __Jan Brandejs__: //Generating coupled cluster code for modern distributed memory tensor software//, [[https://events.it4i.cz/event/190/|7th Users' Conference of IT4Innovations]], Czech National Supercomputer Center in Ostrava, Oct 30 2023 - __Jan Brandejs__: //Generating coupled cluster code for modern distributed memory tensor software//, ICQC Satellite Meeting [[https://www.jh-inst.cas.cz/icqc2023sat/|Strong Correlation in Molecules ]] in Znojmo, Czech Republic, June 20 - 23 2023 - __Johann Pototschnig__: //Relativistic effects and orbital contributions to the electric field gradient//, ICQC Satellite Meeting [[https://www.jh-inst.cas.cz/icqc2023sat/|Strong Correlation in Molecules ]] in Znojmo, Czech Republic, June 20 - 23 2023 - __Trond Saue__: //Effective QED-potentials for molecular calculations//, [[https://www.gsi.de/work/wissenschaftliche_netzwerke/helmholtz_allianz_emmi|EMMI]] workshop [[https://indico.gsi.de/event/15782/overview|Accurate relativistic treatment of multi-electron atoms and applications to Super-heavy elements]], Paris, France, Oct 25 2023 - __Maen Salman__: //Vacuum polarization effects within the finite basis framework//, [[https://www.gsi.de/work/wissenschaftliche_netzwerke/helmholtz_allianz_emmi|EMMI]] workshop [[https://indico.gsi.de/event/15782/overview|Accurate relativistic treatment of multi-electron atoms and applications to Super-heavy elements]], Paris, France, Oct 26 2023 - __Johann Pototschnig__: //Integral and tensor interfaces and their use on supercomputers//, [[https://www.gsi.de/work/wissenschaftliche_netzwerke/helmholtz_allianz_emmi|EMMI]] workshop [[https://indico.gsi.de/event/15782/overview|Accurate relativistic treatment of multi-electron atoms and applications to Super-heavy elements]], Paris, France, Oct 24 2023 - __Johann Pototschnig__: //Nuclear quadrupole coupling in a relativistic framework - Chemical insights using the Dailey-Townes model//[[https://www.tu.berlin/en/quantenchemie/seminars-workshops/workshop-mmqc | XIVth Workshop on Modern Methods in Quantum Chemistry]], Mariapfarr, Austria, Feb 27 2023 - __Maen Salman__: //Vacuum polarization in the finite basis Dirac problem// [[https://www.rehe2020.it|13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics ( REHE-22 )]] in Assisi, Italy. Sep 29 2022 === Seminars === - __Dávid Ferenc__: //Challenges in molecular QED: the self-energy// at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33&lang=en|THEO]] group meeting, Toulouse, France, March 13 2025 - __Dávid Ferenc__: //Challenges in molecular QED: the self-energy// in the EMC2 working group on the Jussieu campus, Feb 18 2025 - __Trond Saue__: //Towards Highly Accurate Calculations of Molecular Properties// ([[https://doi.org/10.5281/zenodo.14886066|pdf]]) in the group of [[https://www.tc.uni-mainz.de/prof-dr-juergen-gauss/|Jürgen Gauss]] at the Johannes Gutenberg-Universität Mainz, Feb 14 2025 - __Jan Brandejs__: //Systematic and sustainable CC development on current HPC platforms//, at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33&lang=en|THEO]] group meeting, Toulouse, France, Nov 7 2024. - __Gabriele Fabbro__://Highly Accurate Molecular Properties using High-Order Relativistic Coupled Cluster Theory// at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33&lang=en|THEO]] group meeting, Toulouse, France, July 27 2024. - __Trond Saue__: //Towards Molecular QED// [[https://www.mpi-hd.mpg.de/mpi/de/|Max-Planck-Institut für Kernphysik]], Heidelberg, Germany, July 23 2024. - __Dávid Ferenc__: //One-loop self-energy in a Gaussian basis//, [[https://www.mpi-hd.mpg.de/mpi/de/|Max-Planck-Institut für Kernphysik]], Heidelberg, Germany, July 22 2024. - __Dávid Ferenc__: //Self-energy in a Finite Basis//, [[https://www.diracprogram.org/doku.php?id=meeting2024|DIRAC Working Group Meeting]], Odense, Denmark, June 5 2024 - __Dávid Ferenc__: //Self-energy correction in a finite basis// at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33&lang=en|THEO]] group meeting, Toulouse, France, May 16 2024. - __Jan Brandejs__: //Generating coupled cluster code for modern distributed memory tensor software,// research group of [[https://research.vu.nl/en/persons/luuk-visscher|Lucas Visscher]], Vrije Universitet Amsterdam Feb 29 2024. - __Trond Saue__: //Beyond the Dailey-Townes model: chemical information from the Electric Field Gradient (EFG)//, Vrije Universitet in Amsterdam, Jan 10 2024 - __Gabriele Fabbro__: //Beyond the Dailey-Townes model: chemical information from the electric field gradient in a relativistic framework// , [[https://www.units.it/en|University of Trieste]], Dec 19 2023 - __Ryan Benazzouk__: //The Bogoliubov-Dirac-Fock model and its finite basis approximation// at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33&lang=en|THEO]] group meeting, Toulouse, France, November 9 2023 - __Jan Brandejs__://Generating coupled cluster code for modern distributed memory tensor software//, research group of [[https://cqc.itp.tuwien.ac.at/|Andreas Grüneis]], TU Wien, Oct 9 2023 - __Maen Salman__://Relativity and QED in atomic and molecular problems// at the [[https://fermi.univ-tlse3.fr/event/nanox-fermi-days-5-6-april-2023/|NanoX-FeRMI days]] April 5 2023 - __Ryan Benazzouk__: //A mean field model for quantum electrodynamics : the Bogoliubov-Dirac-Fock model// at the [[https://math.u-bourgogne.fr/|Institut de Mathématiques de Bourgogne]]. March 16 2023 - __Ryan Benazzouk__: //A mean field model for Quantum Electrodynamics// at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33&lang=en|THEO]] group meeting, Toulouse, France, March 9 2023 - __Jan Brandejs__: //Generating coupled cluster code for modern distributed memory tensor software// at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33&lang=en|THEO]] group meeting, Toulouse, France, Nov 10 2022 - __Trond Saue__ : //Does chemistry need more physics ?//, Norwegian University of Science and Technology in Trondheim, under the auspices of [[https://www.ntnu.edu/employees/henrik.koch|Henrik Koch]]. Oct 17 2022 - __Trond Saue__ : //Does chemistry need more physics ?// ([[https://doi.org/10.5281/zenodo.5682779|handout]]), //Mini-symposium on relativistic electronic structure//, [[https://phlam.univ-lille.fr/en/|PhLAM]] (Physique des Lasers, Atomes et Molécules) laboratory at the university of Lille, France, Nov 10 2021 - __Jan Brandejs__: //Generating coupled cluster code for modern distributed memory tensor software// at the [[https://www.diracprogram.org/doku.php?id=meeting2023|DIRAC]] Working Group Meeting, [[https://www.sdu.dk/en|SDU Odense]], Denmark, May 31 2023 - __Gabriele Fabbro__: //Analysis and calculation of electric field gradient in molecules in relativistic framework// at the the [[https://www.diracprogram.org/doku.php?id=meeting2023|DIRAC]] Working Group Meeting, [[https://www.sdu.dk/en|SDU Odense]], Denmark, May 31 2023 - __Johann Pototschnig__: //Breit Term - A Classical Viewpoint// at the the [[https://www.diracprogram.org/doku.php?id=meeting2022|DIRAC]] Working Group Meeting, [[https://www.sdu.dk/en|SDU Odense]], Denmark, June 1 2022 - __Johann Pototschnig__: //Integral libraries and interfaces// at the the [[https://www.diracprogram.org/doku.php?id=meeting2023|DIRAC]] Working Group Meeting, [[https://www.sdu.dk/en|SDU Odense]], Denmark, May 31 2023 - __Johann Pototschnig__: //Retardation and magnetic contributions in quantum chemistry// at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33&lang=en|THEO]] group meeting, Toulouse, France, June 2022 - __Johann Pototschnig__: //Improving computational efficiency in quantum chemistry// at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33&lang=en|THEO]] group meeting, Toulouse, France, May 2023 === Posters === - __Jan Brandejs__: //Generating coupled cluster code for modern distributed memory tensor software//, [[https://sc24.supercomputing.org/|The International Conference for High Performance Computing, Networking, Storage, and Analysis (SC24)]], Atlanta, USA, Nov 17 - 22 2024. - Dávid Ferenc: //Self-energy correction in a Gaussian basis//, [[https://www.esqc.org|European summerschool in quantum chemistry (ESQC)]] - __Maen Salman__: //Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation// at the [[https://indico.him.uni-mainz.de/event/172/timetable/#20230626|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. - Dávid Ferenc: //Evaluation of self-energy correction in a finite-basis approximation//, [[https://indico.cern.ch/event/1329533/|International Conference on Precision Physics of Simple Atomic Systems, PSAS'2024]], Zürich, June 12 2024. - __Maen Salman__: //Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation// ([[https://doi.org/10.5281/zenodo.8086995|zenodo]]) [[https://indico.cern.ch/event/1164804/|International Conference on Precision Physics and Fundamental Physical Constants]] (FFK 2023) - __Jan Brandejs__: //Generating coupled cluster code for modern distributed memory tensor software// [[http://www.esqc.org/|ESQC 2023]] European summerschool in quantum chemistry, Palermo, Italy, Sep 18 2022 - __Gabriele Fabbro__: //Analysis and calculation of electric field gradient in molecules in relativistic framework// [[http://www.esqc.org/|ESQC 2023]] European summerschool in quantum chemistry, Palermo, Italy, Sep 18 2022 - __Johann Pototschnig __: //Chemical insight from an improved Dailey–Townes model of nuclear quadrupole coupling// [[https://www.rehe2020.it|13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics ( REHE-22 )]] in Assisi, Italy. Sep 27 2022 - __Gabriele Fabbro__: // Beyond the Dailey-Townes model: chemical information from the electric field gradient// [[https://indico.fysik.su.se/event/7821/|Molecular Response Properties Summer School 2023]], Stockholm, Sweden Jun 13 2023 === Popular science === - __Trond Saue__: //"Einstein et la chimie"// ([[https://doi.org/10.5281/zenodo.7914664|slides]])[[https://www.alderan-philo.org/activite/einstein-et-la-chimie-le-role-de-la-relativite-restreinte-en-chimie/|popular science presentation]] in the philosophy assocation Aldéran in Toulouse, May 5 2023