Thomas D. Kühne

Founding Director of the Center for Advanced Systems Understanding (CASUS) @CASUSscience

[Carol @DebateHeroes]

@dabit3 Building my orchestration framework for me and users (https://t.co/hB9L1bsF03), acelerating quantum chemistry simulations using cp2k, doing drugs design research (pKA+stereochemistry prediction), updating my personal website to explain the journey I've had in the past 2 years

[Microsoft Research @MSFTResearch]

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. https://t.co/70KQmwBekl

[Chemical Physics Papers @ChemPhyPapers]

Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
https://t.co/LeM8yiJV7d [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚌𝚘𝚗𝚍-𝚖𝚊𝚝.𝚍𝚒𝚜-𝚗𝚗 𝚌𝚘𝚗𝚍-𝚖𝚊𝚝.𝚖𝚝𝚛𝚕-𝚜𝚌𝚒 𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚘𝚖𝚙-𝚙𝚑 𝚚𝚞𝚊𝚗𝚝-𝚙𝚑]

[Q-Chem @QChemSoftware]

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. https://t.co/ahE7C9uJ5b

[Chemical Physics Papers @ChemPhyPapers]

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, …
https://t.co/HQIPBRpPxh

[Mario Barbatti @MarioBarbatti]

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.

https://t.co/jWvbTFkPSM

#CompChem

[Miroslava Nedyalkova @MiroslavaNedya1]

CP2K @IBM

[Rianne van den Berg @vdbergrianne]

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.

[Sridurgesh @Sri26762339]

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.

[ACS Publications @ACSPublications]

'The CP2K Program Package Made Simple' from The Journal of Physical Chemistry B is an #OpenAccess #ACSEditorsChoice.

📖 Read the article: https://t.co/PAgf8kg3sY

[J. Am. Chem. Soc. @J_A_C_S]

Theory-Guided Discovery of Ion-Exchanged Poly(heptazine imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory | Journal of the American Chemical Society https://t.co/MMK8a2x3Q7

[Jaime @jaimeojedas]

@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!

https://t.co/j2uLYhhMAb

[Le Nhan @LeNhanChem]

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 😉 https://t.co/wo0m47AsH3

[Mario Barbatti @MarioBarbatti]

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 https://t.co/HiZBSbmNHY

[Ely Rabani #GazaTruceNow @radsci]

@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
https://t.co/9CyxUA0TGU

[JCIM & JCTC Journals @JCIM_JCTC]

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More #MolecularDynamics
https://t.co/I9xMVPGD0C
#JCIM Vol65 Issue10 #compchem

[Codee @codee_com]

👨‍🔬 #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.

[Richard Dronskowski @rdrons]

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

[International Chess Federation @FIDE_chess]

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.

[Computational Physics Papers @VBFC]

The CP2K Program Package Made Simple. https://t.co/1iJg2VU6i9