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start [2021/09/20 09:24]
tsaue
start [2022/04/11 09:31] (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.4836495|{{:​marketing:​download-button.png|Download the latest version}}]]+Get the latest DIRAC version here (**open access**): [[https://​doi.org/​10.5281/​zenodo.6010449|{{:​marketing:​download-button.png|Download the latest version}}]]
  
 ---- ----
  
 ===== News ===== ===== News =====
 +
 +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. 2021-09-16 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.
  
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 {{ ::​diracws_sep2021.png?​direct&​300 |}} {{ ::​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//​Mol. Phys. (2021) online ​[[https://​www.tandfonline.com/​doi/​full/​10.1080/​00268976.2021.1974592|(electronic version)]] [[https://​arxiv.org/​abs/​2107.00682|(arXiv)]]+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**! 2021-05-28 The DIRAC meeting concluded with the **release of DIRAC21**!
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 {{:​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://​www.tandfonline.com/doi/full/10.1080/00268976.2021.1974592|(electronic version)]] [[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)]]
  
  
start.1632122692.txt.gz · Last modified: 2021/09/20 09:24 by tsaue