Thomas D. Kühne @DynamicsCondMat

Founding Director of the Center for Advanced Systems Understanding (CASUS) @CASUSscience casus.science Joined September 2015

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Microsoft Research @MSFTResearch

4 weeks ago

Skala 1.1, the updated deep-learning exchange-correlation functional from Microsoft Research, provides greater accuracy, expanded accessibility across the computational chemistry ecosystem, and a living benchmark to track computational performance. msft.it/6011aOXe5

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Chemical Physics Papers @ChemPhyPapers

a month ago

Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC arxiv.org/abs/2608.19033 [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚌𝚘𝚗𝚍-𝚖𝚊𝚝.𝚍𝚒𝚜-𝚗𝚗 𝚌𝚘𝚗𝚍-𝚖𝚊𝚝.𝚖𝚝𝚛𝚕-𝚜𝚌𝚒 𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚘𝚖𝚙-𝚙𝚑 𝚚𝚞𝚊𝚗𝚝-𝚙𝚑]

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Q-Chem @QChemSoftware

2 months ago

New in Q-Chem 7: CP2K interfacing! A new embedding interface for CP2K is now available for projection-based, pseudoperiodic wavefunction-in-DFT embedding; in this recent paper, authors use it to study aqueous chromophores. doi.org/10.26434/chemr…

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Chemical Physics Papers @ChemPhyPapers

2 months ago

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response Jan Wilhelm, Anna Hehn, Hossam Elgabarty, Beliz Sertcan Gökmen, Maximilian Graml, Stepan Marek, Ritaj Tyagi, Frederick Stein, … arxiv.org/abs/2607.22916

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Mario Barbatti @MarioBarbatti

3 months ago

Registration is open for the International Autumn School on mixed quantum–classical dynamics with CP2K, Newton-X, Libra, and WaveMixings. 📍 Kiel + online 📅 14–16 Oct 2026 Lectures, hands-on HPC training & posters. specatgroup.github.io/CP2Kautumnscho… #CompChem

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Miroslava Nedyalkova @MiroslavaNedya1

3 months ago

CP2K @IBM

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Rianne van den Berg @vdbergrianne

5 months ago

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.

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Sridurgesh @Sri26762339

9 months ago

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.

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ACS Publications @ACSPublications

8 months ago

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

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J. Am. Chem. Soc. @J_A_C_S

8 months ago

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/ja…

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Jaime @jaimeojedas

a year ago

@grok @DimaZeniuk 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/169425…

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Le Nhan @LeNhanChem

a year ago

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/Ope…

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Mario Barbatti @MarioBarbatti

11 months ago

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/10.10…

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Ely Rabani #GazaTruceNow @radsci

9 months ago

@benmagelsen @grok 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/N…

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JCIM & JCTC Journals @JCIM_JCTC

a year ago

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

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Codee @codee_com

a year ago

👨‍🔬 #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.

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Richard Dronskowski @rdrons

11 months ago

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

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International Chess Federation @FIDE_chess

11 months ago

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.

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Computational Physics Papers @VBFC

a year ago

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

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William L. Jorgensen @JorgensenWL

2 years ago

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.