This @MSFTResearch model is available now on GitHub and PyPI. We're already working to bring Skala to major DFT codes, including Psi4 and CP2K, through GauXC and direct code integrations.

By combining First-Principles Density Functional Theory (DFT) (using CP2K) with Multislice simulations (abTEM), we generated physically accurate 3D ground truths for complex materials under adversarial conditions including randomized thicknesses up to 150 nm and crystal mistilts.

'The CP2K Program Package Made Simple' from The Journal of Physical Chemistry B is an #OpenAccess #ACSEditorsChoice. 📖 Read the article: go.acs.org/dKs

Theory-Guided Discovery of Ion-Exchanged Poly(heptazine imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory | Journal of the American Chemical Society pubs.acs.org/doi/10.1021/jac…

Update live — the revised draft is now published on Zenodo, including Section 7 with the full coherence budget tables and sim pathways (CP2K PySCF). Thanks for helping bridge theory → testable MD! zenodo.org/records/16942578

Excited to introduce OpenThermo. OpenThermo is a high performance program (C ) to calculate thermochemical data (Gaussian, Orca, NWCHEM, CP2K, GAMESS-US). Symmetry is fully supported; Has several options to treat low-frequency vibrations. Check it out 😉 github.com/lenhanpham/OpenTh…

Newton-X/CP2K interface: surface hopping with plane wave TDDFT is now possible. #compchem A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems | Journal of Chemical Theory and Computation pubs.acs.org/doi/full/10.102…

cp2k has it built in & has other features to handle this, comes with a good range of basis sets in the examples for this as well. /2 x.com/i/grok/share/N6LxcIDXQ…

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More #MolecularDynamics pubs.acs.org/doi/10.1021/acs… #JCIM Vol65 Issue10 #compchem

👨‍🔬 #CP2K is trusted at #CSCS, #ORNL, #PRACE, and top universities like #ETHZürich to power simulations in chemistry & materials science. But even flagship #HPC codes face the same challenge: millions of lines of legacy Fortran.

Axel Dieter Becke, one of the most prominent DFT pioneers, has passed away on October 23, aged 72. RIP

GM Daniel Naroditsky passed away. He was a talented chess player, commentator, and educator. FIDE extends its deepest condolences to Daniel’s family and loved ones.

The CP2K Program Package Made Simple. arxiv.org/abs/2508.15559

It is very sad to learn that Martin Karplus passed away on Dec 28 at age 94. He was a scholar and pioneering chemical physicist with great contributions in many areas including molecular dynamics. We interacted many times starting from my graduate time at Harvard. His legacy is reinforced by the large number of coworkers who have also done much to advance computational science.

In 1952, about to do a PhD at @Cambridge_Uni, Roger Penrose made a tetrahedral puzzle to break the ice with his fellow graduate students. 72 years later he shows us how. Watch the full video. As soothing as watching reindeer trekking across the snow: youtu.be/CD-21ytpCJU

Our Science Day has started and we are really happy about the packed lecture hall 💬🏦. After all, Christmas Eve🎄is just five days away! We wish all participants exciting insights and stimulating discussions. #Goerlitz #cityofscience #exchange

Welcome 🤗 @CASUSscience, Werner @dobrautz! Coming from @chalmersuniv, he will start his own group “AI4Quantum” focusing on e.g. #catalysis & #superconductivity challenges. @Sca_DS @DRESDEN_concept @HZDR_Dresden @tudresden_de More about him & his plans: bit.ly/welcomedobrautz

An intense day has come to an end. Many thanks for the support, the enthusiasm and all the valuable input! So many interesting things to explore and to turn new findings into action. Let's keep the pace high! 🏃 #complexsystems #sustainable #systems #science 1/3

Yesterday, State Secretary Dr. Andreas Handschuh @SMWK_SN opened the new Data Center @HZDR_Dresden. With the #IT infrastructure, the HZDR responds to the growing need for computing power for scientific activities in the field of artificial intelligence. #AI @CASUSscience #HAICORE