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The second REHE to take place in NL is about to start, looking forward to meet old friends and make new ones in Amersfoort: rehe2024.nl
[2410.03620] Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals #compchem arxiv.org/abs/2410.03620
Looking back at productive tensor.sciencesconf.org. Thanks to all the participants to make this a success, hope we can keep the momentum.
A full list of features, enhancements, optimizations, and bug fixes of DIRAC24 compared to DIRAC23 is found here: diracprogram.org/doku.php?id=fe… #compchem #theochem #HPC #openscience
The 2024 version of DIRAC is now officially released. Hop over to diracprogram.org to download your copy.
And the day before defending his thesis also the linear response appears: pubs.acs.org/doi/full/10.10…
🎓Xiang YUAN 📆10 jan. 2024 🕰️11h45 🗺️Hoofdgebouw VU, De Boelelaan 1105, Amsterdam - Auditorium 🪧Propriétés moléculaires dans le régime de réponse linéaire et au-delà avec méthodes 'equation of motion coupled cluster' relativistes
Quadratic response can be faster than linear response, at least when it concerns published papers, Xiang Yuan's nice work on QR is now online: pubs.acs.org/doi/10.1021/ac…, while we still need to refer you to the arxiv for equally nice work on linear response.
The 14th REHE conference (NL, October 7 to October 11, 2024) is taking shape, stay tuned at rehe2024.nl for the latest news.
Well deserved honor for Arno Förster: hrsmc.nl/shared-content…
SCM is proud to announce that it is one of the winners of the “Quantum SME” call! 🙌 Click here for more info on the project, which is sponsored by @QuantumDeltaNL: scm.com/news/embedding…
Intensive discussions at the annual @DIRACprogram meeting, especially on parallel GPU-adapted tensor operation libraries for #coupled_cluster work. Looking to team up with other groups to define #standards for #tensor_operations. BLAS4 ? @aspgpp @janbrandejs
Please note that HDF5 checkpoint file is now default for data handling. For more information, see User manual: Data storage in DIRAC diracprogram.org/doc/release-23… Developer manual: The CHECKPOINT.h5 file diracprogram.org/doc/release-23… #compchem #opensource #RealTimeChem #HPC
The @DIRACprogram DIRAC23 release is here !! #compchem #opensource #RealTimeChem #HPC
Check out Edoardo Spadettos new work on pair-atomic density fitting for precise and low-scaling RPA and MP2 correlation energies with STOs and NAOs. With Pier Philipsen @SCM_Amsterdam and @luukvis doi.org/10.1021/acs.jc…. #compchem
UvA-moratorium vertraagt energietransitie en is inbreuk op academische vrijheid: folia.nl/opinie/155543
We're hiring: Talented master students aiming to work on quantum chemistry in combination with quantum computing and/or artificial intelligence, please have a look at werkenbij.vu.nl/ad/3-phd-posit…
Yesterday we had an excellent defense of an excellent thesis crowned with a well-deserved cum laude by @ArnoFoerster Thesis available for reading at research.vu.nl/en/publication…
Was great to discuss relatvity, qed and heavy elements at REHE2022. Llooking forward to continue this exciting conference series in the Netherlands in 2024 !
Updating my knowledge of superheavy elements and QED in Assisi. Interesting that if was the 13th REHE meeting that got hit by covid, but adjustment of the edition title to 2022 is a subtle way to deal with renaming the conference.
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Who to follow
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Pavlo Dral
@PavloDral -
Gagliardi Group
@GagliardiGroup -
David Sherrill
@cd_sherrill -
Thom Group Cambridge
@ThomGroupCam -
Molecolab Pisa
@MolecolabPisa -
CTM Group
@group_ctm -
Stefano Battaglia
@stefabat -
Michele Pavanello
@MikPavanello -
Piotr Piecuch
@PiecuchPiotr -
The TheoCheM Group
@VU_TheoCheM -
SCM
@SCM_Amsterdam -
Nick Mayhall
@nick_mayhall -
Paola Gori-Giorgi
@paolagorigiorgi -
The Sokolov Lab
@SokolovLab -
Q-Chem
@QChemSoftware
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