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public:publications [2025/01/29 15:10] – tsauepublic:publications [2026/03/22 09:20] (current) – tsaue
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 === Peer-review publications === === Peer-review publications ===
  
-  - 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]]+  - Ryan Benazzouk,Maen Salman and Trond Saue, //Wichmann-Kroll vacuum polarization density in a finite Gaussian basis set//, Phys. Rev. A **113** (2026) 032813 ([[https://doi.org/10.1103/wbz7-czxx|article]])([[https://arxiv.org/abs/2512.16569|arXiv]]) 
 +  - Trond Saue, //Does chemistry need more physics?//, Pure and Applied Chemistry, **97** (2025) 1255 ([[https://doi.org/10.1515/pac-2025-0497|article]])([[https://arxiv.org/abs/2504.19003|arXiv]]) 
 +  - Gabriele Fabbro, Jan Brandejs and Trond Saue, //Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory//, J. Phys. Chem. A **129** (2025) 6942 ([[https://doi.org/10.1021/acs.jpca.5c02844|article]])([[https://arxiv.org/abs/2504.18516|arXiv]]) 
 +  - Jan Brandejs, Johann Pototschnig and Trond Saue, //Generating Coupled Cluster Code for Modern Distributed-Memory Tensor Software//, J. Chem. Theory Comput. **21** (2025) 7320 ([[https://doi.org/10.1021/acs.jctc.5c00219|article]])([[https://arxiv.org/abs/2409.06759|arXiv]]) 
 +  - 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|article]])([[https://arxiv.org/abs/2501.10027|arXiv]]) 
 +  - 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 **129** (2025) 1006, ([[https://doi.org/10.1021/acs.jpca.4c06884|article]])([[https://arxiv.org/abs/2410.08386|arXiv]])
   - 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]])   - 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]])   - 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]])
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 === Preprints === === Preprints ===
  
-  - 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]] +  - Ryan Benazzouk,Maen Salman and Trond Saue, //Wichmann-Kroll vacuum polarization density in a finite Gaussian basis set//, [[https://arxiv.org/abs/2512.16569|arXiv:2512.16569]] 
-  - 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 +  - 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//, [[https://arxiv.org/abs/2601.07827|arXiv:2601.07827]] 
- +  - 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]] 
-]]}}+  - Jan Brandejs, Trond Saue, Andre Severo Pereira Gomes, Lucas Visscher and Paolo Bientinesi: //Report on the second Toulouse Tensor Workshop// [[https://arxiv.org/abs/2602.05490|arXiv:2602.05490]] 
 +  - Gabriele Fabbro, Jan Brandejs and Trond Saue: //The nuclear electric quadrupole moment of 87Sr from highly accurate molecular relativistic calculations//, [[https://arxiv.org/abs/2602.00855|arXiv:2602.00855]] 
 +  - 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//, [[https://arxiv.org/abs/2601.07827|arXiv:2601.07827]] 
 +  - Ryan Benazzouk, Maen Salman, Trond Saue, //Wichmann-Kroll vacuum polarization density in a finite Gaussian basis set// [[https://arxiv.org/abs/2512.16569|arXiv:2512.16569]] 
 +  - 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]] 
 +  - 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)   - 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 === === Plenary lectures ===
  
 +  - __Jan Brandejs__: //The story of TAPP -- the "BLAS for tensors" and its use in DIRAC//, [[https://www.helsinki.fi/en/conferences/reusable-libraries-quantum-chemistry-2025|Reusable Libraries in Quantum Chemistry]] (WATOC satellite), June 30 2025
   - __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__: //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   - __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
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 === Invited talks === === Invited talks ===
  
 +  - __Trond Saue__: //Towards Highly Accurate Calculations of Molecular Properties// ([[https://doi.org/10.5281/zenodo.19135662|pdf]]) , [[https://watoc2025.no/|13th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC)]], Oslo, June 23 2025
 +  - __Trond Saue__: //Molecular QED// ([[https://doi.org/10.5281/zenodo.19135555|pdf]]), [[https://mrchemsoft.no/nmqc-2025/|Numerical Methods in Quantum Chemistry 2025]], Berlin, June 19 2025
 +  - __Trond Saue__: //QED for molecules// ([[https://doi.org/10.5281/zenodo.19135401|pdf]]) at the [[http://www.mqm2025.net/index.html|11th Molecular Quantum Mechanics Conference (MQM2025)]] in Kyoto, May 26 2025.
   - __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__: //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__: //Beyond the Dailey-Townes model: chemical information from the electric field gradient// ([[https://doi.org/10.5281/zenodo.19133260|pdf]]), [[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.+  - __Trond Saue__: //Towards molecular QED// ([[https://doi.org/10.5281/zenodo.19135217|pdf]]), [[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.   - __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//, [[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. 
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 === Contributed talks === === Contributed talks ===
 +
 +  - __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
 +  - __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
   - __Gabriele Fabbro__: //Highly Accurate Molecular Properties using Relativistic Coupled Cluster Theory   - __Gabriele Fabbro__: //Highly Accurate Molecular Properties using Relativistic Coupled Cluster Theory
 //, [[https://www.rehe2024.nl/|14th REHE conference]], Amersfoort, the Netherlands, Oct 10 2024. //, [[https://www.rehe2024.nl/|14th REHE conference]], Amersfoort, the Netherlands, Oct 10 2024.
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 === Seminars === === Seminars ===
  
 +  - __Trond Saue__: //Vacuum polarization in a finite basis// ([[https://doi.org/10.5281/zenodo.19136094|pdf]]), in the Faculty of Physics, University of Physics, Warszaw. Nov 21 2025. Host: Krzysztof Pachucki
 +  - __Trond Saue__: //Light-matter interaction in a relativistic perspective// ([[https://doi.org/10.5281/zenodo.19136006|pdf]]), in the Faculty of Physics, University of Physics, Warszaw. Nov 21 2025. Host: Dominika Zgid.
 +  - __Trond Saue__: //Light-matter interaction in a relativistic perspective// ([[https://doi.org/10.5281/zenodo.19135895|pdf]]) at The Department of Physical and Theoretical Chemistry, Comenius University in Bratislava, Nov 14 2025
 +  - __Trond Saue__: //Vacuum polarization in a finite basis// ([[https://doi.org/10.5281/zenodo.19135784|pdf]])  in the [[https://www.compchem.hu/|group of Edit Matyus]] in Budapest, Nov 12 2025
 +  - __Trond Saue__: //Nuclear size effects in rovibrational spectra: A tale with a twist// ([[https://doi.org/10.5281/zenodo.19135713|pdf]]) for the Department of Chemistry at the [[https://en.wikipedia.org/wiki/E%C3%B6tv%C3%B6s_Lor%C3%A1nd_University|Eötvös Loránd University ]] in Budapest, Nov 13 2025
 +  - __Gabriele Fabbro__: //Highly Accurate Expectation Values using
 +High-Order Relativistic Coupled Cluster Theory//, [[https://www.ntnu.edu/|Norwegian University of Science and Technology]] (NTNU), June 11 2025
 +  - __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
 +  - __Dávid Ferenc__: //Towards rigorous QED corrections in diatomic molecules// at the 28th DIRAC Working Group Meeting 2025, SDU, Odense, DK, June 4 2025
 +  - __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.   - __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.   - __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.
public/publications.1738159801.txt.gz · Last modified: 2025/01/29 15:10 by tsaue