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...

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

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.

YouTube video by Pawsey Supercomputing Research Centre 2024PawseyInternLMiller

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.

Webinar: MiMiC: A high-performance framework for multiscale molecular dynamics simulations (2025-5-13) Date: 13 May 2025 Time: 15:00 CEST Registration   Abstract These days, computational chemists can choose from a wide variety of software packages, each with its own unique features and strengths. Man...

Join us for our next webinar where Andrej Antalík will introduce the MiMiC framework for multiscale modeling in computational chemistry

🗓️ 13 May 2025, 15:00 CET
✍️ Sign up: bioexcel.eu/l4rd

#moleculardynamics #qmmm #compchem

YouTube video by BioExcel CoE Bioexcel webinar #86 :MiMiC: A high-performance framework for multiscale MD simulations

High-performance multiscale MD simulations using MiMiC together with CP2K: youtu.be/sJ9JWgiKFmE?...

Electronic density through the plane of the reactive C- - -H- - -C atomic formation of a [1,5] sigmatropic H-shift.

#theoretical #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K

Theoretical model of the complete mechanism of carbonization of Si (001) with methane at 1423K. Quantum Metadynamics.

doi.org/10.3390/coat...

#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon #theochem #compchem #chemsky

cp2k-basis This website provides an equivalent to the famous basis set exchange for the basis sets and GTH pseudopotentials used in the CP2K program.

The CP2K equivalent of the famous EMSL Basis Set Exchange is a good first point to start and available at: cp2k-basis.pierrebeaujean.net

Calculations done by @cp2k.bsky.social shows that Ni3(HHTQ)2 exhibits superior glycerol oxidation reaction activity due to strong adsorption of reaction intermediates and weak interlayer interactions.
doi.org/10.1002/anie...

The loss function depends on scalar quantities that describe invariant properties of all other agents or particles. To demonstrate this approach, we first infer the loss functions of oxygen and hydrogen directly from a dataset generated by the CP2K [3/5 of https://arxiv.org/abs/2504.10560v1]

Revealing Interface Polarization Effects on the Electrical Double Layer with Efficient Open Boundary Simulations under Potential Control A major challenge in modeling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so tha...

As of now, CP2K Hairy Probes (HP) DFT calculations, as described in doi.org/10.1021/acs..... HP-DFT is an efficient open-boundary formalism that offers a computational efficiency comparable to standard DFT while allowing for different local Fermi levels in the system, which can be freely chosen.

Theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space We present a theoretical study of assembling clusters and nanoparticles in space from primordial aggregations of unbound carbon atoms. Geometry optimization and SCC-DFTB dynamics methods are employed ...

Discovery of the complete mechanism of formation of fullerene-like, closed-cage, carbon nanoparticles from random aggregates of atoms in space. DFTB2 metadynamics.

doi.org/10.1039/D4CP...

#theoretical #quantum #chemistry #fullerene #mechanism #carbon #nanoparticle #space #reaction #cluster #CP2K

Moreover, 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. [6/6 of https://arxiv.org/abs/2502.16253v1]

Discovery of the complete mechanism of CVD SiC synthesis from {111} Si and methane, including two mechanisms of reduction of the native oxide. Quantum metadynamics.

doi.org/10.1016/j.ma...

#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon

Antal\'ik, Levy, Johnson, Olsen, Rothlisberger: Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More https://arxiv.org/abs/2502.16253 https://arxiv.org/pdf/2502.16253 https://arxiv.org/html/2502.16253

Mechanism of high-temperature reduction of Si-wafer's native oxide with methane.

From article: doi.org/10.1016/j.ma...

#quantum #theoretical #chemistry #theochem #compchem #chemsky #CP2K #mechanism

basis sets, as implemented in the CP2K code. The goal of incorporating low concentration of Mg and Ti into ZnO is to influence its electronic properties without significantly altering its geometrical and crystalline [2/5 of https://arxiv.org/abs/2503.02731v1]