====== Highly Accurate Molecular Properties using variational Quantum Electrodynamics ======
//
This project (HAMP-vQED) has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No 101019907) [01/10/2021-30/09/2026]//
* //Aug 20 2025// Trond gave a plenary lecture entitled //Towards Highly Accurate Calculations of Molecular Properties// at the ACS Fall 2025 Global Virtual Symposium [[https://www.acs.org/events/fall/presenters/global-virtual-symposia/theoretical-methods-algorithms-applications.html|Development of Theoretical Methods, Algorithms and Applications to Relevant Chemical Problems]]
*//July 22 2025// New publication: Trond Saue, //Does chemistry need more physics?//, Pure and Applied Chemistry, 2025 [[https://doi.org/10.1515/pac-2025-0497|DOI:10.1515/pac-2025-0497]]
*//July 18 2025// New publication: Jan Brandejs, Johann Pototschnig and Trond Saue, //Generating Coupled Cluster Code for Modern Distributed-Memory Tensor Software//, The Journal of Chemical Theory and Computation (2025) Article ASAP [[https://doi.org/10.1021/acs.jctc.5c00219|DOI:10.1021/acs.jctc.5c00219]]
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*//July 17 2025//Zewen Sun, PhD-student in the group of [[https://www.mpi-hd.mpg.de/mpi/de/forschung/abteilungen-und-gruppen/theoretische-quantendynamik-und-quantenelektrodynamik/exotic-quantum-systems|Natalia S. Oreshkina ]] at the Max Planck Institute for Nuclear Physics in Heidelberg, visited us for discussions.
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*//July 11 2025// New publication: Gabriele Fabbro, Jan Brandejs and Trond Saue, //Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory//, The Journal of Physical Chemistry A (2025) Article ASAP [[https://doi.org/10.1021/acs.jpca.5c02844|DOI: 10.1021/acs.jpca.5c02844]]
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*//June 30 2025// Jan gave a talk entitled //The story of TAPP -- the "BLAS for tensors" and its use in DIRAC// at the conference [[https://www.helsinki.fi/en/conferences/reusable-libraries-quantum-chemistry-2025|Reusable Libraries in Quantum Chemistry]] (WATOC satellite) at the Congress Center Majvik, Finland. Jan also won a prize for best poster !
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* //June 23 2025// Trond gave a talk entitled //Towards Highly Accurate Calculations of Molecular Properties// at the [[https://watoc2025.no/|13th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC)]] in Oslo.
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* //June 19 2925// Trond gave a talk entitled //Molecular QED// at the conference [[https://mrchemsoft.no/nmqc-2025/|Numerical Methods in Quantum Chemistry 2025]], in Berlin.
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* //June 18 2025// Our group was well represented at the [[https://wiki.lct.jussieu.fr/gdrnbody/index.php?title=Accueil|Third General Meeting of GDR NBODY: Interdisciplinarity conference on many-body theory (ICMBT)]]. Dávid gave a talk entitled //Gaussian basis set approach to one-loop self-energy: Towards diatomic molecules// wherease Ryan gave a talk entitled //Vacuum polarization in a finite Gaussian basis//.
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* //June 11 2025// New arXiv submission: Per Sehlstedt, Jan Brandejs, Paolo Bientinesi and Lars Karlsson, //The Software Landscape for the Density Matrix Renormalization Group//, [[https://arxiv.org/abs/2506.12629|arXiv:2506.12629]] The paper was highlighted on [[http://quattro.phys.sci.kobe-u.ac.jp/dmrg/condmat.html|Tomotoshi Nishino's DMRG homepage]].
* //June 11 2025// Gabriele gave a talk entitled //Highly Accurate Expectation Values using
High-Order Relativistic Coupled Cluster Theory// at the [[https://www.ntnu.edu/|Norwegian University of Science and Technology]] (NTNU).
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* //June 5 2025// Jan gave a talk entitled //The case of TAPP and its use in DIRAC// at the 28th DIRAC Working Group Meeting 2025, SDU, Odense, DK
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* //June 4 2025// Dávid gave a talk entitled //Towards rigorous QED corrections in diatomic molecules// at the 28th DIRAC Working Group Meeting 2025, SDU, Odense, DK
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* //May 26 2025// Trond gave a talk entitled //QED for molecules// at the [[http://www.mqm2025.net/index.html|11th Molecular Quantum Mechanics Conference (MQM2025)]] in Kyoto. Below he is seen with Masahiro Ehara, Hiromi Nakai, Kizashi Yamaguchi, Hiroshi Nakatsuji, Kimihiko Hirao and Andreas Savin. Professors Nakatsuji and Hirao were honorees of the conference.
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* //April 28 2025// New publication: 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]]
* //April 26 2025// New arXiv submission: Trond Saue, //Does chemistry need more physics ?// [[https://arxiv.org/abs/2504.19003|arXiv:2504.19003]]
* //April 25 2025// New arXiv submission: 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]]
* //April 04 2025// Gabriele gave a talk entitled //Highly Accurate Expectation Values using High-Order Relativistic Coupled Cluster Theory// at the THEO group meeting.
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* //March 14 2025// **DIRAC-25 is released**. New [[https://www.diracprogram.org/doku.php?id=features|features]] include effective QED-potentials.
* //March 13 2025// Dávid gave a seminar entitled //Challenges in molecular QED: the self-energy// for the THEO group of LCPQ.
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* //Feb 18 2025// Dávid gave an invited seminar entitled //Challenges in molecular QED: the self-energy// in the EMC2 working group on the Jussieu campus.
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* //Feb 17 2025// This week Trond, Ryan and Dávid are in Paris for an intense week of collaboration with [[https://www.lct.jussieu.fr/pagesperso/toulouse/|Julien Toulouse]] and Timothée Audinet, also Maen Salman. The first day we also discussed with the mathematicians [[https://www.ceremade.dauphine.fr/~lewin/|Mathieu Lewin]] and [[https://cermics.enpc.fr/~cances/|Eric Cances]]
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* //Feb 14 2025// Trond gave an invited seminar entitled //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.{{ ::talkjgu2025.png?direct&600 |}}
* //Jan 17 2025// New arXiv submission: 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]]
* //Jan 17 2025// New publication: 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]]
* //Jan 10 2025// Trond gave online an invited talk entitled //Towards molecular QED// ([[https://doi.org/10.5281/zenodo.14628631|pdf]]) in the seminar series „Exact results in quantum theory” at the University of Warsaw
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* //Dec 12 2024// Ryan gave a THEO seminar entitled //Vacuum polarization in a finite Gaussian basis//.
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* //Nov 20 2024// Trond gave an invited talk entitled //Light-matter interaction in a relativistic perspective// ([[https://doi.org/10.5281/zenodo.14202967|pdf]]) at the [[https://xrayfel.github.io/|Theory around XFELS]] workshop in Marseille
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* //Nov 19 2024// Jan contributed a poster entitled //Generating coupled cluster code for modern distributed memory tensor software// at the [[https://sc24.supercomputing.org/|The International Conference for High Performance Computing, Networking, Storage, and Analysis (SC24)]]
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* //Nov 7 2024// Jan gave a seminar entitled //Systematic and sustainable CC development on current HPC platforms// at the THEO group meeting.
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* //Oct 14 2024// New submission on arXiv: [[https://arxiv.org/abs/2410.08386|Beyond the Dailey-Townes model: chemical information from the electric field gradient]]. Authors: Gabriele, Johann and Trond
* //Oct 14 2024// Trond gave a talk entitled //Beyond the Dailey-Townes model: chemical information from the electric field gradient// at the [[https://www.istcp2024.com/web/index.html|11th Triennial Congress of the International Society for Theoretical Chemical Physics]] (ISTCP2024) in Qingdao.
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* //Oct 10 2024// The HAMP team has been very present at the [[https://www.rehe2024.nl/|14th REHE conference]], held October 7 - 11 2024 in Amersfoort, the Netherlands. Talks:
* Trond: //Towards molecular QED//
* Dávid: //Evaluation of the self-energy correction in a finite-basis approximation//
* Ryan: //Vacuum polarization in a finite Gaussian basis//
* Gabriele: //Highly Accurate Molecular Properties using Relativistic Coupled Cluster Theory
//
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* //Sep 12 2024// Busy days for Trond and Dávid at the [[https://www.esqc.org/|European summerschool in quantum chemistry]] (ESQC) in Sicily, yet time for QED discussions with Julien Toulouse.
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* //Sep 10 2024// New submission on arXiv: [[https://arxiv.org/abs/2409.06759|Generating coupled cluster code for modern distributed memory tensor software]]. Authors: Jan, Johann and Trond.
* //July 27 2024// Gabriele gave a THEO seminar entitled //Highly Accurate Molecular Properties using High-Order Relativistic Coupled Cluster Theory//
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* //July 22-23 2024// Trond and Dávid spent two intense days at [[https://www.mpi-hd.mpg.de/mpi/de/|Max-Planck-Institut für Kernphysik]] in Heidelberg, discussing with [[https://www.mpi-hd.mpg.de/mpi/de/forschung/abteilungen-und-gruppen/theoretische-quantendynamik-und-quantenelektrodynamik/people/zoltan-harman|Zoltán Harman]] and Vladimir Yerokhin and visiting experimental installations.
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* //July 23 2024// Trond gave an invited seminar entitled //Towards Molecular QED// ([[https://doi.org/10.5281/zenodo.13755634|pdf]]) at the [[https://www.mpi-hd.mpg.de/mpi/de/|Max-Planck-Institut für Kernphysik]].
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* //July 22 2024// Dávid gave an invited seminar entitled //One-loop self-energy in a Gaussian basis// at the [[https://www.mpi-hd.mpg.de/mpi/de/|Max-Planck-Institut für Kernphysik]].
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* //June 19 - 21 2024:// The QED team (Ryan, Dávid and Trond) had three days of intense exchange with Harry Quiney from the University of Melbourne. Harry also gave a lab seminar entitled //Back to the future: ab initio molecular QED//.
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* //June 17 2024:// Jan gave a talk, entitled //Generating coupled cluster code for modern distributed memory tensor software// at the [[https://www.cat.hokudai.ac.jp/jcs8/|8-th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry]]
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* //May 27 2024:// Gabriele gave a talk entitled //Coupled Cluster Method for Molecular Properties// at the 20th [[https://www.etsf.eu/|ETSF]] Young Researchers’ Meeting [[https://lcpq.github.io/yrm2024/about/|(YRM 2024)]].
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* //May 22 2022:// The first day of our workshop wen very well !
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* //May 21 2024:// Final preparations for our [[https://tensor.sciencesconf.org/|CECAM workshop on tensor contraction]]. From the left: [[https://research.vu.nl/en/persons/luuk-visscher|Lucas Visscher]] (Amsterdam), [[https://pro.univ-lille.fr/andre-severo-pereira-gomes|André Severo Pereira Gomes]] (Lille), Jan Brandejs (Toulouse), [[https://www.umu.se/en/staff/paolo-bientinesi/|Paolo Bientinesi]] and [[https://dirac.ups-tlse.fr/saue|Trond Saue]] (Toulouse)
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* //May 2 2024:// Johann has joined the [[https://www.casus.science/research-areas/scientific-computing-core/|Scientific Computing Core team]] of the [[https://www.casus.science/casus/|Center for Advanced Systems Understanding]] (CASUS) in Görlitz, Germany, We wish him all the best !
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* //March 1 2024:// Maen embarks on new adventures in a 2-year postdoc in the group of [[https://www.lkb.upmc.fr/iontrap/jean-philippe-karr/|Jean-Philippe Karr]] at the Kastler–Brossel Laboratory in Paris. We wish him all the best !
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* //Feb 28 2024:// Trond gave a talk entitled //Towards Highly Accurate Calculations of Molecular Properties// ([[https://doi.org/10.5281/zenodo.10725114|pdf]]) at the [[https://sanibelsymposium.qtp.ufl.edu/|63rd Sanibel meeting]] in St Agustine, Florida.
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* //Jan 22 2024:// Intense discussion with mathematician [[https://www.unimi.it/en/ugov/person/sascha-lill|Sascha Lill]], currently postdoc at the University of Milan.
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* //Jan 10 2024://Trond was a member of the committee at the PhD defense of Xiang Yuan at the Vrije Universitet in Amsterdam. He also gave a talk entitled //Beyond the Dailey-Townes model: chemical information from the Electric Field Gradient (EFG)// as part of a mini-symposium organized the same day.
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From the left: [[https://research.vu.nl/en/persons/daan-geerke|Daan Gerke]] (Amsterdam), [[https://pro.univ-lille.fr/en/valerie-vallet|Valérie Vallet]] (Lille), [[https://pro.univ-lille.fr/andre-severo-pereira-gomes|Andre Severo Pereira Gomes]] (Lille; advisor), [[https://research.vu.nl/en/persons/luuk-visscher|Luuk Visscher]] (Amsterrdam; advisor), **Xiang Yuan**, [[https://www.nd.nl/nieuws/nederland/947445/emeritus-hoogleraar-cees-gooijer-ik-zoek-geen-dingen-meer-op-waar|Cees Gooijer]] {Amsterdam; rector magnificus), Trond, [[https://www.kemi.dtu.dk/english/research/physicalchemistry/femtokemi/soniacoriani/profile|Sonia Coriani]] (DTU), [[https://research.vu.nl/en/persons/arno-f%C3%B6rster|Arno Förster]] (Amsterdam) Not present: [[https://research.rug.nl/en/persons/anastasia-borschevsky|Anastasia Borschevsky]] (Groningen)
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* //Jan 8 2024:// Johann became king for a day when he got the figurine of the [[https://en.wikipedia.org/wiki/King_cake#French_king_cake|galette des rois]] at our weekly group meeting.
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* //Dec 19 2023:// Gabriele gave a seminar entitled //Beyond the Dailey-Townes model: chemical information from the electric field gradient in a relativistic framework// at his home institution, the [[https://www.units.it/en|University of Trieste]]
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* //Dec 13 2023://Time to say goodbye to Martin van Horn. From the left: Trond, Ryan, Dávid, Gabriele, Jan, Martin, Johann
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* //Nov 27 2023:// Jan and Johann gave a presentations at the [[https://www.lumi-supercomputer.eu/events/hackathon-nov23/|LUMI hackathon]]: Optimizing for AMD GPUs
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* //Nov 27 2023:// Trond gave an invited lecture entitled //Beyond the Dailey-Townes model: chemical information from the electric field gradient// ([[https://doi.org/10.5281/zenodo.13755595|pdf]])at the [[https://www.mn.uio.no/hylleraas/english/news-and-events/events/events-in-oslo/2023/birthday-conference.html|TRAINS]] conference at Sundvolden hotel outside Oslo (Norway), celebrating the 70 years anniversary of [[https://www.mn.uio.no/kjemi/english/people/aca/helgaker/|Trygve Helgaker]]
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* //Nov 24 2023:// The HAMP team would like to congratulate Martin van Horn who successfully defended his PhD-thesis entitled //Simulating X-ray Absorption Spectroscopy Beyond the Dipole Approximation: A Relativistic Formulation//. In the photo: co-advisor [[https://www.kth.se/profile/nalist|Nanna List]], advisor Trond Saue, [[https://www.lpt.ups-tlse.fr/spip.php?article25&lang=en|Mai Dinh]] (LPT, Toulouse, president of jury), Martin van Horn, [[https://orbit.dtu.dk/en/persons/sonia-coriani|Sonia Coriani]] (Technical University of Denmark), [[https://www.katalog.uu.se/profile/?id=N10-584|Roland Lindh]] (University of Lund) and [[https://www.tu-braunschweig.de/pci/agjacob/mitarbeitende/jacob|Christoph Jacob]] (University of Braunschweig). [[https://www.kth.se/profile/panor|Patrick Norman]] was an invited member of the jury and assisted the defense by zoom.
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* //Nov 23 2023:// [[https://orbit.dtu.dk/en/persons/sonia-coriani|Sonia Coriani]] from the Technical University of Denmark gave a LCPQ seminar entitled //Correlated methods for local and ultrafast processes, also involving the electronic continuum - From X-ray absorption to resonant Auger-Meitner//, followed by discussions with the HAMP team, joined by Pierre-François Loos.
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* //Nov 23 2023://Jan gave a talk about his CC toolchain at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33|THEO]] group meeting.
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* //Nov 9 2023:// Ryan gave a talk about //the Bogoliubov-Dirac-Fock model and its renormalization// at the [[https://www.lcpq.ups-tlse.fr/spip.php?rubrique33|THEO]] group meeting.
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* //Oct 30 2023:// Jan gave a talk entitled //Generating coupled cluster code for modern distributed memory tensor software// at the [[https://events.it4i.cz/event/190/|7th Users' Conference of IT4Innovations]] at the Czech National Supercomputer Center in Ostrava.
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* //Oct 19 2023:// Trond gave a talk entitled //Beyond the Dailey-Townes model: chemical information from the Electric Field Gradient (EFG)// ([[https://doi.org/10.5281/zenodo.10054406|pdf]]) at the conference [[https://sites.google.com/view/qscp-xxvi/home|Quantum Systems in Chemistry and Physics, and Biology ]] held 14-20 October 2023 in Jaipur (Rajasthan) India
* //Oct 2 2023:// **New postdoc**
** Dávid Ferenc ** \\
Postdoc 02/10/2023 - 01/10/2025\\
ORCID: [[https://orcid.org/0000-0002-5193-540X|0000-0002-5193-540X]]
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Dávid Ferenc, born 1994 in hungary, obtained his PhD (entitled //Relativistic QED developments for precision spectroscopy//) in theoretical chemistry at the Eötvös Loránd University in 2023, under the supervision of [[http://www.compchem.hu/pi.html|Edit Mátyus]]. His main task in the HAMP-vQED project will be to work on variational QED.
* Sep 28 2023: Maen gave a seminar, entitled //Relativistic and QED effects in atomic systems//, at the THEO group meeting.
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* August 8 - 10 2023: Jan visited the group of [[https://cqc.itp.tuwien.ac.at/|Andreas Grüneis]] at the [[https://www.tuwien.ac.at/|TU WIen]] for discussions on tensor libraries. He gave a seminar entitled //Generating coupled cluster code for modern distributed memory tensor software//.
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* July 2 - 7 2023: Ryan participated in the summerschool [[https://www.rug.nl/education/summer-winter-schools/new-physics/?lang=en|Search for new physics with low-energy precision tests]] in Ameland, The Netherlands.
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* June 30 2023: Trond participated in the [[https://icqc2021.org/|17th International Congress of Quantum Chemistry (ICQC 2023)]], Bratislava, Slovakia, June 26 - July 1 2023. He gave a talk entitled //Does chemistry need more physics ?// ([[https://doi.org/10.5281/zenodo.8134506|handout]]),
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* June 26 - 30 2023: Maen participated in [[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. He contributed the poster //Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation//
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* June 22 2023: ** A 2-year postdoc-position** in theoretical physics/chemistry: Variational QED. More information is found [[https://emploi.cnrs.fr/Offres/CDD/UMR5626-TROSAU-007/Default.aspx?lang=EN|here]]. Position filled.
*//June 20 - 23 2023//: Jan and Johann partipated in the ICQC Satellite Meeting [[https://www.jh-inst.cas.cz/icqc2023sat/|Strong Correlation in Molecules ]] in Znojmo, Czech Republic. Jan gave a talk entitled //Generating coupled cluster code for modern distributed memory tensor software//, and Johann a talk entitled //Relativistic effects and orbital contributions to the electric field gradient//.
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* //June 13 2023//: Gabriele presented the poster //Beyond the Dailey-Townes model: chemical information from the electric field gradient// at the [[https://indico.fysik.su.se/event/7821/|Molecular Response Properties Summer School 2023]] in Stockholm, Sweden. Trond was one of the organizers, with [[https://en.uit.no/ansatte/person?p_document_id=41020|Kenneth Ruud]] and [[https://www.kth.se/profile/panor|Patrick Norman]].
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* //June 5 - 8 2023//: Trond participated in the conference [[https://mrchemsoft.no/nmqc-2023/|Numerical Methods in Quantum Chemistry 2023]]. He gave an invited talk entitled //Electron correlation in a relativistic perspective// ([[https://doi.org/10.5281/zenodo.8072107|handout]])
* //June 5 - 7 2023//: Maen and Ryan participated in the [[https://wiki.lct.jussieu.fr/gdrnbody/index.php/MINI-SCHOOL_2023|5th edition of mini-school on mathematics for theoretical chemistry and physics]] in Paris. This was also the occasion to discuss with [[https://www.lct.jussieu.fr/pagesperso/toulouse/|Julien Toulouse]], hi s PhD student Timothée Audinet De Pieuchon as well as [[https://www.linkedin.com/in/umberto-morellini/?originalSubdomain=fr|Umberto Morellini]], PhD-student of [[https://www.ceremade.dauphine.fr/~sere/|Eric Séré]].
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* //May 31 2023//: The official photo of the 26th DIRAC programmers meeting
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Front row: Martin van Horn (Toulouse), Erik Hedegård (Odense), Johann Pototschnig (Toulouse), Gabriele Fabbro (Toulouse), Xiang Yuan (Lille). Back row: Erik Kjellgren (Odense), Trond Saue (Toulouse), Ernst D. Larsson (Odense), Hans Jørgen Aa. Jensen (Odense), Luuk Visscher (Amsterdam), Gosia Olejniczak (Warsaw), Andre Gomes (Lille), Jan Brandejs (Toulouse). On zoom: Ayaki Sunaga (Kyoto), Miroslav Iliaš (Banskej Bystrici), Avijit Shee (Berkeley), Ansgar Pausch (Karlsruhe)
* //May 30 2023//: The 26th DIRAC programmers meeting has started. From HAMP-vQED: Trond, Jan, Johann and Gabriele.
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* //May 22-26 2023//: Maen participated at the 2023 edition of the [[https://indico.cern.ch/event/1164804/|International Conference on Precision Physics and Fundamental Physical Constants]] (FFK 2023). He contributed a poster entitled //Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation// ([[https://doi.org/10.5281/zenodo.8086995|zenodo]]).
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* //May 5 2023//: Trond gave a [[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, entitled //"Einstein et la chimie"// ([[https://doi.org/10.5281/zenodo.7914664|slides]])
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* //April 18 2023//: **New submission**: Maen Salman and Trond Saue: //Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation// ([[https://arxiv.org/abs/2304.09008|arXiv]])
* //April 5 2023//: Maen gave a presentation entitled //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 5-6 2023.
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* //March 14 2023//: Our paper [[https://doi.org/10.1063/5.0116140|4-component relativistic Hamiltonian with effective QED potentials for molecular calculations]]has been selected as a
[[https://aip.scitation.org/toc/jcp/collection/10.1063/jcp.2023.EDCH2022.issue-1|2022 Editors’ Choice article]]
* //March 16 2023//: Ryan gave an invited seminar entitled //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 9 2023//: Ryan gave a seminar entitled //A mean field model for Quantum Electrodynamics// at the THEO group meeting today.
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* //Feb 19 2023//: Trond gave an invited talk "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]] February 17-20, 2023
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* //Jan 27 2023//: The HAMP-vQED team was present a the January DIRAC hackathon
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* //Jan 23 2023//: ** A 3-year PhD-position** in theoretical physics/chemistry: Highly accurate relativistic calculations of molecular properties. More information is found [[https://ed-sdm.univ-toulouse.fr/as/ed/voirproposition.pl?langue=en&site=edsdm&matricule_prop=45808|here]]. You can apply [[https://emploi.cnrs.fr/Offres/Doctorant/UMR5626-TROSAU-006/Default.aspx?lang=EN|here]]
* //Jan 16 2023// Maen became king for a day when he got the figurine of the [[https://en.wikipedia.org/wiki/King_cake#French_king_cake|galette des rois]] at our weekly group meeting.
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* //Jan 10 2023// Maen and Ryan participated actively in the CIRM workshop, here in discussion with Eric Séré and Eric Cances.
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* //Jan 9 2023// This week Trond, Maen and Ryan participate in the workshop [[https://conferences.cirm-math.fr/2746.html|The analysis of relativistic quantum systems]] at the Centre International de Rencontres Mathématiques (CIRM) in Marseille. Trond gave the opening lecture "Quaternions and relativity" ([[https://doi.org/10.5281/zenodo.7516661|full talk]])
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* //Dec 5 2022// Group meeting with cake and diagrams !
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* //Nov 14 2022// Gabriele continues on the HAMP-vQED team as a PhD-student [14/11/2022 - 13/11/2025]
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* //Nov 14 2022// Our regular Monday group meeting ended with Czech rosebud tea prepared by Jan.
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//From left: Jan, Martin, Johann, Ryan, Gabriele, Maen//
* //Nov 10 2022// Jan gave a seminar entitled 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.
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* //Oct 24 - 26 2023// The HAMP-vQED was solidly present at the [[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]]. Johann lectured on //Integral and tensor interfaces and their use on supercomputers//.Trond gave a lecture entitled //Effective QED-potentials for molecular calculations//. Maen contributed the lecture //Vacuum polarization effects within the finite basis framework//.
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* //Oct 21 2022// Ryan continues on the HAMP-vQED team as a PhD-student [20/10/2022 - 21/10/2025]
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* //Oct 17 2022// Trond gives a seminar entitled //Does chemistry need more physics ?// at the Norwegian University of Science and Technology in Trondheim under the auspices of [[https://www.ntnu.edu/employees/henrik.koch|Henrik Koch]].
* //Oct 6 2022// [[https://www.ntnu.edu/employees/henrik.koch|Henrik Koch]] (Trondheim/Pisa), 2021 recipient of an ERC Advanced Grant for his project [[https://cordis.europa.eu/project/id/101020016|QuantumLight]], spent two days in the lab, for extensive discussions and giving a seminar entitled "//Electronic structure methods for molecules in strong coupling QED environments//"
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* //Sep 29 2022//Maen gave a contributed talk entitled //Vacuum polarization in the finite basis Dirac problem// at the [[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 was an invited speaker at the [[https://www.rehe2020.it|13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics ( REHE-22 )]] in Assisi, Italy. He gave a talk "Does chemistry need more physics ?" [[https://doi.org/10.5281/zenodo.7213188|handout]].
* //Sep 21 2022// ** Featured Article: ** Our manuscript [Ayaki Sunaga, Maen Salman, Trond Saue, // 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations//
([[https://aip.scitation.org/doi/10.1063/5.0116140|DOI]])]
has been selected as Featured Article by the Journal of Chemical Physics
* //Sep 19 2022// **Online publication: ** 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. **57**, 114106 (2022) [[https://doi.org/10.1063/5.0095112|DOI]]
* //July 27 2022// **New manuscript submission:** Ayaki Sunaga, Maen Salman, Trond Saue, // 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations// [[https://arxiv.org/abs/2207.14101|arXiv]]
* //July 18 2022// Ryan Benazzouk defended his Master2 internship project, entitled //Méthodes variationnelles pour le calcul de la polarisation du vide quantique//, at the University of Toulouse III
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* //June 19 -- 24 2022// Trond was an invited speaker at the 25th International Workshop on Quantum Systems in Chemistry, Physics and Biology ([[http://qscp.fizyka.umk.pl/|QSCP 2022]]) in Toruń, Poland.He gave a talk entitled //Does chemistry need more physics ?// ([[https://doi.org/10.5281/zenodo.7861831|handout]])
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* //June 1 2022//** The 25th DIRAC meeting was held in Odense, Denmark, May 30 - June 2 2022**
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Standing, from left: Xiang Yuan (Lille), Mauricio Rodríguez-Mayorga (Amsterdam), Martin van Horn (Toulouse), Joel Creutzberg (Lund), André Gomes (Lille), **Jan Brandejs** (Toulouse), **Johann Pototschnig** (Toulouse), Hans Jørgen Aa. Jensen (Odense), **Maen Salman** (Toulouse). In front: Luuk Visscher (Amsterdam), Radovan (universe), **Trond Saue** (Toulouse).
* //April 11 2022//** New manuscript submission: ** 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// [[https://arxiv.org/abs/2204.03977|arXiv]]
* //April 1 2022// ** New postdoc **
**Jan Brandejs** \\
Postdoc April 2022 - April 2024\\
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Jan Brandejs, born 1992 in the Czech Republic, obtained his PhD (entitled //Tensor Network-based Computational Methods for Strongly Correlated Molecular Quantum Mechanics//) in theoretical physics at the Charles University in 2022, under the supervision of [[http://libor.veisovi.com/index.php?|Libor Veis]]. His main task in the HAMP-vQED project will be to work on the creation of an advanced programming environment for relativistic coupled-cluster developments.
* //March 28 2022:// ** New Master student **
**Ryan Benazzouk** \\
Master 2 internship (physics) March - September 2022\\
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Ryan Benazzouk, born 1999 in Paris, is currently pursuing a double diploma between [[https://www.isae-supaero.fr/en/|ISAE-Supaero]], studying engineering, and Université Paul Sabatier, studying theoretical physics. His internship, associated with HAMP-vQED project, will be to study vacuum polarization within a finite basis approximation.
* //March 4 2022:// ** New Master student **
**Gabriele Fabbro** \\
Master 2 internship (chemistry) March - July 2022\\
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Gabriele Fabbro, born 1998 in Pordenone, Italy, obtained a bachelor degree in chemistry at the University of Trieste in 2020 and is currently pursuing a Master of theoretical chemistry at the same institution.
His internship associated with HAMP-vQED project, will be to work analysis and accurate calculations of the electric field gradient at nuclear position, used in combination with experiment to extract nuclear electric quadrupole moments, but also providing information about chemical bonding.
* //Feb 14 2022:// ** New postdoc **
**Maen Salman** \\
postdoc 14/02/2022 -- 13/02/2024\\
ORCID: [[https://orcid.org/0000-0002-8214-9524|0000-0002-8214-9524]]
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Maen Salman, born 1994 in Lebanon, obtained a bachelor degree in Physics at the Lebanese University in 2015. He next obtained a Master degree at the Aix-Marseille university in 2018 and then his PhD (entitled //Quantum Electrodynamic Corrections in Quantum Chemistry//) at the Toulouse III - Paul Sabatier University in 2022. His main task in the HAMP-vQED project will be to work on a variational formulation of QED, including regularisation and renormalization in coordinate space.
* //Feb 1 2022:// ** New postdoc **
**Johann Pototschnig** \\
postdoc 01/02/2022 -- 31/01/2024\\
ORCID: [[https://orcid.org/0000-0002-9982-0556|0000-0002-9982-0556]]
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Johann Pototschnig, born 1987 in Austria, obtained his PhD (entitled //A theoretical study of metal containing diatomic molecules: Quantum chemical studies on selected systems featuring electric and magnetic dipole moments//) in technical physics at the Graz University of Technology in 2016, under the supervision of [[https://www.tugraz.at/institute/iep/institut/homepage-mitarbeiter/prof-ernst/|Wolfgang E. Ernst]] and [[https://www.staff.tugraz.at/andreas.hauser/index.html|Andreas W. Hauser]]. He then did postdocs at the Max Planck Institut für Kohlenforschung in Mülheim (2018) and at the Vrije Universiteit Amsterdam (2019-2020). His main task in the HAMP-vQED project will be to work on the two-electron interaction, going beyond the instantaneous Coulomb two-electron interaction.
* //Jan 7 2022:// ** A 3-year PhD-position** in theoretical chemistry/physics: Relativistic coupled-cluster response theory for closed-shell molecules. More information is found [[https://ed-sdm.univ-toulouse.fr/as/ed/voirproposition.pl?langue=en&site=edsdm&matricule_prop=39744|here]]
* //Dec 11 2021:// Trond Saue gave a talk "Does chemistry need more physics ?" ([[https://doi.org/10.5281/zenodo.5773840|handout]]) as plenary lecturer at the 17th Theoretical Chemistry Symposium [[https://www.iiserkol.ac.in/~tcs2021/|(TCS 2021)]] held online under the joint auspices of [[https://www.iiserkol.ac.in/|IISER Kolkata]], [[http://www.iacs.res.in/|IACS Kolkata]], [[https://www.klyuniv.ac.in/|University of Kalyani]] and [[https://www.bose.res.in/|S.N Bose National Centre For Basic Sciences Kolkata]].
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* //Nov 10 2021:// Trond Saue gave a talk "Does chemistry need more physics ?" ([[https://doi.org/10.5281/zenodo.5682779|handout]]) at a //Mini-symposium on relativistic electronic structure//, held in the [[https://phlam.univ-lille.fr/en/|PhLAM]] (Physique des Lasers, Atomes et Molécules) laboratory at the university of Lille, France.
* //Oct 21 2021:// **A 2-year Postdoctoral Research Fellow** in Theoretical Chemistry/Computational Science is available: Relativistic two-electron interaction. /* For further information see [[https://emploi.cnrs.fr/Offres/CDD/UMR5626-TROSAU-003/Default.aspx?lang=EN|here]] */ //Position filled.//
* //Oct 1 2021:// The HAMP-vQED project, funded by an ERC Avanced Grant, has officially started !