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start [2021/05/28 16:46] – update zenodo link baststart [2024/02/21 16:42] (current) tsaue
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 It is named after P.A.M. Dirac, the father of relativistic electronic structure theory. It is named after P.A.M. Dirac, the father of relativistic electronic structure theory.
  
-Get the latest DIRAC version here (**open access**): [[https://doi.org/10.5281/zenodo.4836496|{{:marketing:download-button.png|Download the latest version}}]]+Get the latest DIRAC version here (**open access**): [[https://doi.org/10.5281/zenodo.10680560|{{:marketing:download-button.png|Download the latest version}}]]
  
 ---- ----
  
 ===== News ===== ===== News =====
 +
 +2024-02-21 **DIRAC24 is released !**
 +
 +2023-05-31 The official photo of the 26th DIRAC programmers meeting
 +{{ ::dirac23_offphoto.jpg?600 |}}
 +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)
 +
 +2023-05-30 The 26th DIRAC programmers meeting has started.
 +{{ ::dirac23meeting.jpg?direct&600 |}}
 +
 +2023-02-23 **DIRAC23 is released !**
 +
 +2023-02-22 New submission: Martin van Horn, Nanna List and Trond Saue. // Transition Moments Beyond the Electric-Dipole Approximation: Visualization and Basis Set Requirements // [[https://doi.org/10.26434/chemrxiv-2023-77sx8|ChemRxiv]] Final publication:  J. Chem. Phys. **158** (2023) 184103 [[https://doi.org/10.1063/5.0147105|DOI]]
 +
 +2023-02-10 After many years of faithful service from Banská Bystrica, Slovakia (thanks, Miro !), the DIRAC web site and documentation has now moved to [[https://www.lcpq.ups-tlse.fr/?lang=en|Laboratoire de Chimie et Physique Quantiques]] (LCPQ) in Toulouse. Many thanks to **David Sanchez** (Toulouse) and Radovan Bast (Tromsø) for their effort.
 +{{ ::sanchez_avatar.png?150 |}}
 +
 +2023-01-27 Dirac January hackathon
 +{{ ::dirac23_janhackathon.png?400 |}}
 +
 +2022-10-27 New paper: M. Rodríguez-Mayorga, D. Keizer, K.J.H. Giesbertz, L. Visscher, // Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities//, J. Chem. Phys. 157, 194301 (2022) [[https://aip.scitation.org/doi/10.1063/5.0127190|(electronic version)]]
 +
 +2022-07-28 New paper: Ayaki Sunaga, Maen Salman, Trond Saue, // 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations//, J. Chem. Phys. 157, 164101 (2022) 
 +[[https://aip.scitation.org/doi/10.1063/5.0116140|(electronic version)]] [[https://arxiv.org/abs/2207.14101|(arXiv)]]
 +
 +2022-06-01: 25th DIRAC-meeting in Odense
 +
 +{{ :dirac22_meeting.jpg?400 |}}
 +
 +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).
 +
 +2022-05-30: The 25th DIRAC meeting has started !
 +
 +{{::dirac22a.jpg?300|}}{{ :dirac22b.jpg?300|}}
 +
 +2022-04-26 New paper: Ayaki Sunaga and Timo Fleig, 
 +//Spectroscopic and electric properties of the TaO molecule ion for the search of new physics: A platform for identification and state control//
 +[[https://doi.org/10.1016/j.jqsrt.2022.108229|(electronic version)]] [[https://arxiv.org/abs/2203.10260|(arXiv)]]
 +
 +2022-04-11 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]]
 +
 +2022-02-08 **DIRAC22 is released !** At the same time DIRAC goes [[https://gitlab.com/dirac/dirac/|open source]] under [[https://opensource.org/licenses/LGPL-2.1|GNU Lesser General Public License v2.1 only]]
 +
 +2022-02-11 New paper: M. Rodríguez-Mayorga, K.J.H. Giesbertz, L. Visscher
 +// Relativistic reduced density matrix functional theory
 +// [[https://arxiv.org/abs/2202.00328|(arXiv)]]
 +
 +2022-02-03 New paper: Xiang Yuan, Lucas Visscher, Andre Severo Pereira Gomes
 +// Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
 +// [[https://arxiv.org/abs/2202.01146|(arXiv)]]
 +
 +2022-01-17 A one-day DIRAC hackathon was held by zoom. Good discussions and bugfixes !
 +{{ ::dirac_janh2022.png?direct&300 |}}
 +
 +2021-12-14 New paper: Joel Creutzberg and Erik D. Hedegård
 +//Polarizable embedding complex polarization propagator in four- and two-component frameworks
 +// [[https://arxiv.org/abs/2112.07721|(arXiv)]]
 +
 +2021-10-25 New paper: Martin van Horn, Trond Saue and Nanna Holmgaard List
 +//Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction
 +// [[https://doi.org/10.1063/5.0077502 | (electronic version)]] [[https://doi.org/10.33774/chemrxiv-2021-j1hcz-v2| (ChemXRiv)]]
 +
 +
 +2021-09-16 A DIRAC21 patch is out, fixing [[http://diracprogram.org/doc/release-21/patches/CHANGELOG.html|these]] issues. The big green button above takes you to the new code.
 +
 +2021-09-02 A one-day DIRAC workshop was held by zoom. Good discussions and bugfixes !
 +{{ ::diracws_sep2021.png?direct&300 |}}
 +
 +2021-07-05 New paper: Ayaki Sunaga and Trond Saue
 +//Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects
 +// [[https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1974592|(electronic version)]] [[https://arxiv.org/abs/2107.00682|(arXiv)]]
 +
 +2021-05-28 The DIRAC meeting concluded with the **release of DIRAC21**!
 +
 2021-05-25: The 24th DIRAC meeting has started. 2021-05-25: The 24th DIRAC meeting has started.
  
 {{:dirac21meeting.png?direct&300|}} {{:dirac21meeting.png?direct&300|}}
  
-2021-03-16 New paper: Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh, Michal Repisky, Loïc Halbert, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher // Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures // [[https://arxiv.org/abs/2103.08473|(arXiv)]]+2021-03-16 New paper: Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh, Michal Repisky, Loïc Halbert, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher // Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures //[[https://pubs.acs.org/doi/10.1021/acs.jctc.1c00260|(electronic version)]] [[https://arxiv.org/abs/2103.08473|(arXiv)]]
  
  
 2020-11-18 New paper: Loïc Halbert, Marta Lopez Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes // Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian//[[https://doi.org/10.1021/acs.jctc.0c01203|(electronic version)]] [[https://arxiv.org/abs/2011.08549|(arXiv)]] 2020-11-18 New paper: Loïc Halbert, Marta Lopez Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes // Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian//[[https://doi.org/10.1021/acs.jctc.0c01203|(electronic version)]] [[https://arxiv.org/abs/2011.08549|(arXiv)]]
 +{{ :news:jctcce_v017i006-2.png?nolink&200 | }}
  
 2020-11-06 New paper:  Joel Creutsberg, Erik Donovan Hedegård // Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells//, PCCP 22, 27013 (2020) [[https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05143h|(electronic version)]] 2020-11-06 New paper:  Joel Creutsberg, Erik Donovan Hedegård // Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells//, PCCP 22, 27013 (2020) [[https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05143h|(electronic version)]]
start.1622213180.txt.gz · Last modified: 2021/05/28 16:46 by bast

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