Quickstep to the Future, 25 Years of CP2K Event Timing: June 17-19, 2026 Event Address: IBM Research Zurich, Säumerstrasse 4, CH-8803 Rüschlikon, Swizerland Contact us at marcella.iannuzzi@chem.uzh.ch Registrations are open until April 15th ...

Happy to announce the conference “Quickstep to the Future: Celebrating 25 Years of CP2K.” The meeting will take place at IBM Research in Zurich, Switzerland, from 17-19 June 2026.

More info:
www.cp2k.org/news:common:...

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

📖 Read the article: buff.ly/Mmuy5kg

✨CP2K unlocks atomic secrets!🌍 This top software fuels AI, predicting how molecules behave. Imagine designing matter with code!🤯 #MolecularModeling

Source: https://phys.org/news/2026-01-atomistic-simulation-software-cp2k-enables.html

The CP2K Program Package Made Simple: pubs.acs.org/doi/full/10....

Atomistic simulation software CP2K enables AI models
The CP2K open-source package is among the top three most widely used research software suites worldwide for simulating the behavior of atoms and molecules. Among other applications, CP2K plays...
weiterlesen

A new article: QM/MM Dynamics Study of the Augmenting Effects of Reduced Graphene Oxide Towards the Butadiene Acrylonitrile Copolymer Matrix and Self-Repair of the Enhancer

www.mdpi.com/2079-4991/16...

#chemistry #theoretical #quantum #qmmm #CP2K #dynamics #theochem #compchem #organic #rGO

The CP2K Program Package Made Simple CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfac...

Have you always wanted to use CP2K but found the online manual too superficial and our JCP 2020 code review paper (doi.org/10.1063/5.00...) too theoretical? Then our new overview paper "The CP2K Program Package Made Simple" from the user's perspective is just right for you!
doi.org/10.1021/acs....

Sascha J\"ahnigen, Bettina G. Keller: Implementation of Girsanov Reweighting in CP2K https://arxiv.org/abs/2601.05419 https://arxiv.org/pdf/2601.05419 https://arxiv.org/html/2601.05419

Dear CP2K users,

we wish you a Happy New Year!

We are pleased to announce the release of the CP2K version 2026.1.

The CP2K source tarball can be downloaded from:

github.com/cp2k/cp2k/re...

CP2K is open source, has a nice active community, developers are reactive, and it's installed on all HPC centers I have access to. For liquids and disordered solids, we use it extensively in my group.

Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K The reliability of the random phase approximation (RPA) and of σ-functional methods in conjunction with the mixed Gaussian and plane wave (GPW) basis set scheme

The random phase approximation and σ-functionals, the sweet spot to train foundation models and ML/NN interatomic potentials:
pubs.aip.org/aip/jcp/arti...

A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems Nonadiabatic molecular dynamics simulations provide a theoretical understanding of various excited-state processes in photochemistry, offering access to band widths, radiative or nonradiative relaxation and corresponding lifetimes, excited-state energies, and charge transfer. The range of method developments within the framework of time-dependent density functional theory is exceedingly large for molecular quantum chemistry. Still, it shrinks significantly when aiming to treat periodic boundary conditions. To address this gap and complement existing software packages for solid-state nonadiabatic molecular dynamics, we present an interface between the CP2K electronic structure and the NEWTON-X surface hopping codes. The interface features the generation of initial conditions, as well as adiabatic and nonadiabatic molecular dynamics, based on phenomenological or numerical time-derivative couplings. Setups are validated on gas-phase pyrazine, with electronic absorption spectra and excited-state populations for transitions between the lowest singlet states being in agreement with established molecular quantum chemistry methods. Extending the system size to crystalline pyrazine, limitations of approximate couplings are discussed, and the efficiency and applicability of the interface are demonstrated by computing broad spectra over several eV and 100 fs trajectories, considering couplings between all 80th lowest excited states, at low computational cost with a mixed semiempirical density functional theory setup.

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....

Curcumin tautomers stabilization in water and in methanol – comparing the effect of explicit solvation by using ab initio dynamical simulations We employed ab initio Born−Oppenheimer molecular dynamics in order to reveal the explicit solvation effects of methanol and water on the tautomeric eq…

A new publication - Curcumin tautomers stabilization in water and in methanol – comparing the effect of explicit solvation by using ab initio dynamical simulations

www.sciencedirect.com/science/arti...

#curcumine #cp2k #quantum #theoretical #chemistry #organic #DFT #compchem #theochem #chemsky

Raphaël Rullan from ENS Lyon showing TD-DFT calculations for minerals @cp2k.bsky.social

As of now, energy and force for constrained nuclear-electronic orbital (CNEO) DFT (JCTC 2025, 21, 16, 7865) is available in the trunk version of CP2K. Note that GAPW is mandatory for atoms with quantum nuclei in CNEO-DFT calculations, though PPs can be used for conventional classical nuclei.

The CP2K Program Package Made Simple CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfac...

Our manuscript "The CP2K Program Package Made Simple", dedicated to the usage and applications of CP2K is available at: arxiv.org/abs/2508.15559
Contrary to the accompanying theory & code paper doi.org/10.1063/5.00..., the underlying theoretical concepts are minimized and only introduced as needed.

Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111) We develop constrained nuclear-electronic orbital density functional theory (CNEO–DFT) with periodic boundary conditions, enabling simultaneous quantum mechanical treatment of both electrons and nucle...

Have a look at the recent paper in ‪ACS's JCTC‬ on "Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for Nuclear Quantum Effects", which have been implemented in CP2K: doi.org/10.1021/acs....

aiida-cp2k-ng 1.0.0b2 (Beta)

The CP2K plugin for the AiiDA workflow and provenance engine.

Author: Ole Schütt, Edward Ditler, Aliaksandr Yakutovich, Patrick Seewald, Tiziano Müller, Andreas Glöss, Leonid Kahle
🏠Homepage

aiida-cp2k 2.1.1 (Production/Stable)

The official AiiDA plugin for CP2K.

Author: The AiiDA team
🏠Homepage

Release CP2K v2025.2 · cp2k/cp2k Note This is the last release with a GNU Makefile. Please migrate to CMake. New Features TDDFPT: Add exciton descriptors (#3847) Efield implementation for xTB (#3883) Atom code: Add option to wri...

Version 2025.2 has just been published: github.com/cp2k/cp2k/re...
The most important changes are:
- New RIXS module
- Atomic polarization tensors
- E-field for xTB
- GFN-xTB of @grimmelab.bsky.social
- Improved TD-DFPT & RI-HFXk codes
- D3/D4 correction for SIRIUS
- TrexIO and ccECP support

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates this task to specialized computational chemistry software while it serves as an intermediary between these external programs and computes the interactions between the subsystems. MiMiC minimizes issues typically associated with molecular dynamics performed with multiple programs by adopting a multiple-program multiple-data paradigm combined with a loose-coupling model. In this work, we present the addition of a new client program, CP2K, to the MiMiC ecosystem. Moreover, to align the implementation of MiMiC with its modular philosophy, we performed a major refactoring of the entire framework. This endeavor unlocks its full flexibility and reduces any future efforts for introducing new programs to a minimum. Furthermore, by thorough timing analysis, we verify that the introduced changes do not affect the performance of MiMiC or CP2K, and neither are they a source of significant computational overheads that would be detrimental to simulation efficiency. Finally, we demonstrate the benefits of the framework’s modular design, by performing a QM/MM MD simulation combining CP2K with previously interfaced OpenMM, with no additional implementation effort required.

MiMiC, a framework for modeling large-scale chemical processes that require treatment at multiple resolutions, now natively supports CP2K. For all the details please consult:
pubs.acs.org/doi/full/10....

A new article - An Ab Initio Metadynamics Study Reveals Multiple Mechanisms of Reactivity by a Primal Carbon Cluster Toward Hydrogen and Ammonia in Space

#quantum #chemistry #science #compchem #theochem #chemsky #reaction #mechanism #metadynamics #dynamics #CP2K #carbon

doi.org/10.3390/nano...

Some initial results on the reactivity of a primal carbon cluster towards ammonia in space - IOPscience Some initial results on the reactivity of a primal carbon cluster towards ammonia in space, Kalchevski, Dobromir Antonov, Trifonov, Dimitar, Kolev, Stefan Kolev, Popov, Valentin, Aleksandrov, Hristiyan, Dimov, Dimitar Angelov, Milenov, Teodor Ivanov

A new article - Some initial results on the reactivity of a primal carbon cluster towards ammonia in space

#quantum #chemistry #theoretical #science #compchem #theochem #chemsky #theory #reaction #mechanism #metadynamics #dynamics #CP2K

iopscience.iop.org/article/10.1...

Great work interfacing CP2K with a quantum circuit simulator to facilitate quantum computing for large-scale, realistic chemical systems: arxiv.org/pdf/2506.18877

Registration for the CP2K-GROMACS CECAM Autumn School are possible from now on via:
www.cecam.org/workshop-det...

NVIDIA Special Address at ISC22: Accelerating AI Innovation and Scientific Discovery YouTube video by NVIDIA

Oldie but goldie
www.youtube.com/watch?v=By0t...

Second generation Car-Parrinello AIMD simulations using the CP2K/Quickstep code are at the basis of ElectroFace, an artificial intelligence-accelerated ab initio molecular dynamics dataset for electrochemical interfaces. It is designed to compile, visualize & provide open access to interface data.

Using CP2K/Quickstep, a neuroevolution potential was developed to "probe phonon transport dynamics across an interface" via mode-resolved non-equilibrium MD simulations. It was found that during inelastic scattering, interface phonons preferentially couple with higher-energy bulk phonons.

2024PawseyInternLMiller YouTube video by Pawsey Supercomputing Research Centre

Simulating flow is important for measuring rheological properties, and doing so in an ab-initio code such as CP2K allows for modelling of shear-driven chemical reactions which are otherwise difficult to simulate, and for new materials to be explored in a parameter-free way.