CP2K Lab is now available at lab.cp2k.com
CP2K Lab
lab.cp2k.com
April 20, 2026 at 12:22 PM
CP2K Lab is now available at lab.cp2k.com
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....
doi.org/10.1021/acs....
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...
doi.org
January 19, 2026 at 8:11 PM
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....
doi.org/10.1021/acs....
The CP2K Program Package Made Simple: pubs.acs.org/doi/full/10....
January 29, 2026 at 8:04 PM
The CP2K Program Package Made Simple: pubs.acs.org/doi/full/10....
Join us in Kiel—or online—for the International Autumn School on mixed quantum–classical dynamics, featuring CP2K, Newton-X, Libra, and WaveMixings.
📅 14–16 October 2026
Lectures, hands-on HPC training, and poster session.
Registration: specatgroup.github.io/CP2Kautumnsc...
#CompChem 🧪
📅 14–16 October 2026
Lectures, hands-on HPC training, and poster session.
Registration: specatgroup.github.io/CP2Kautumnsc...
#CompChem 🧪
International Autumn School
CP2K-Newton-X-WaveMixings
specatgroup.github.io
June 18, 2026 at 9:52 AM
Join us in Kiel—or online—for the International Autumn School on mixed quantum–classical dynamics, featuring CP2K, Newton-X, Libra, and WaveMixings.
📅 14–16 October 2026
Lectures, hands-on HPC training, and poster session.
Registration: specatgroup.github.io/CP2Kautumnsc...
#CompChem 🧪
📅 14–16 October 2026
Lectures, hands-on HPC training, and poster session.
Registration: specatgroup.github.io/CP2Kautumnsc...
#CompChem 🧪
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
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
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...
github.com
July 24, 2025 at 12:29 PM
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
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
If you are using or you are considering using CP2K, check this out!
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.
Contrary to the accompanying theory & code paper doi.org/10.1063/5.00..., the underlying theoretical concepts are minimized and only introduced as needed.
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...
arxiv.org
August 25, 2025 at 10:15 AM
If you are using or you are considering using CP2K, check this out!
New preprint on introducing mixed time slicing, i.e. different number of beads for different atom kinds, within the CP2K code to accelerate path-integral molecular dynamics simulations: arxiv.org/pdf/2411.11988
#CP2K #CompChem
#CP2K #CompChem
arxiv.org
November 24, 2024 at 9:30 PM
New preprint on introducing mixed time slicing, i.e. different number of beads for different atom kinds, within the CP2K code to accelerate path-integral molecular dynamics simulations: arxiv.org/pdf/2411.11988
#CP2K #CompChem
#CP2K #CompChem
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...
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...
Release CP2K v2026.1 · cp2k/cp2k
doi:10.5281/zenodo.18162946
New Features
Add new BASIS_AUG_MOLOPT and BASIS_RI_AUG_MOLOPT basis sets (all electron) (#4354)
Active Space: Added a new longrange truncated potential for the ERI (#43...
github.com
January 6, 2026 at 7:03 PM
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...
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...
Also to mention CP2K @cp2k.bsky.social uses hybrid approach: atomic basis set and plane waves. Highly scalable code btw!
February 5, 2025 at 4:59 AM
Also to mention CP2K @cp2k.bsky.social uses hybrid approach: atomic basis set and plane waves. Highly scalable code btw!
The CP2K equivalent of the famous EMSL Basis Set Exchange is a good first point to start and available at: cp2k-basis.pierrebeaujean.net
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.
cp2k-basis.pierrebeaujean.net
May 15, 2025 at 1:41 PM
The CP2K equivalent of the famous EMSL Basis Set Exchange is a good first point to start and available at: cp2k-basis.pierrebeaujean.net
aiida-cp2k 2.1.1 (Production/Stable)
The official AiiDA plugin for CP2K.
Author: The AiiDA team
🏠Homepage
The official AiiDA plugin for CP2K.
Author: The AiiDA team
🏠Homepage
July 27, 2025 at 9:00 PM
aiida-cp2k 2.1.1 (Production/Stable)
The official AiiDA plugin for CP2K.
Author: The AiiDA team
🏠Homepage
The official AiiDA plugin for CP2K.
Author: The AiiDA team
🏠Homepage
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 #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K
May 30, 2025 at 12:02 PM
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 #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K
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.
Contrary to the accompanying theory & code paper doi.org/10.1063/5.00..., the underlying theoretical concepts are minimized and only introduced as needed.
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...
arxiv.org
August 22, 2025 at 8:06 AM
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.
Contrary to the accompanying theory & code paper doi.org/10.1063/5.00..., the underlying theoretical concepts are minimized and only introduced as needed.
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.
January 3, 2026 at 12:31 PM
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.
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:...
More info:
www.cp2k.org/news:common:...
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 ...
forms.gle
March 9, 2026 at 1:47 PM
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:...
More info:
www.cp2k.org/news:common:...
Dear colleagues in the #CompChem community,
Next year, I plan to venture into learning a software package for working with periodic boundary conditions. Which free software would you recommend? CP2K, SIESTA, Quantum ESPRESSO, or something else?
Next year, I plan to venture into learning a software package for working with periodic boundary conditions. Which free software would you recommend? CP2K, SIESTA, Quantum ESPRESSO, or something else?
December 30, 2025 at 10:55 AM
Dear colleagues in the #CompChem community,
Next year, I plan to venture into learning a software package for working with periodic boundary conditions. Which free software would you recommend? CP2K, SIESTA, Quantum ESPRESSO, or something else?
Next year, I plan to venture into learning a software package for working with periodic boundary conditions. Which free software would you recommend? CP2K, SIESTA, Quantum ESPRESSO, or something else?
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
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
July 27, 2025 at 10:00 PM
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
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
mfmaterials.com
We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.
#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.
#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
November 29, 2024 at 9:25 PM
mfmaterials.com
We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.
#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.
#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
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
doi.org/10.3390/coat...
#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon #theochem #compchem #chemsky
May 30, 2025 at 11:53 AM
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
doi.org/10.3390/coat...
#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon #theochem #compchem #chemsky
✨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
Source: https://phys.org/news/2026-01-atomistic-simulation-software-cp2k-enables.html
Security Verification
Read the full article
phys.org
January 19, 2026 at 8:49 PM
✨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
Source: https://phys.org/news/2026-01-atomistic-simulation-software-cp2k-enables.html
#440159 cp2k: move grimmeCmake packages in cp2k package file
#440155 k3s: passthru.airgapImages -> passthru.airgap-images
#440155 k3s: passthru.airgapImages -> passthru.airgap-images
September 5, 2025 at 12:05 AM
#440159 cp2k: move grimmeCmake packages in cp2k package file
#440155 k3s: passthru.airgapImages -> passthru.airgap-images
#440155 k3s: passthru.airgapImages -> passthru.airgap-images
'The CP2K Program Package Made Simple' from The Journal of Physical Chemistry B is an #OpenAccess #ACSEditorsChoice.
📖 Read the article: buff.ly/Mmuy5kg
📖 Read the article: buff.ly/Mmuy5kg
February 3, 2026 at 1:00 PM
'The CP2K Program Package Made Simple' from The Journal of Physical Chemistry B is an #OpenAccess #ACSEditorsChoice.
📖 Read the article: buff.ly/Mmuy5kg
📖 Read the article: buff.ly/Mmuy5kg
Microsoft Skala AI boosts quantum simulations 🤖
Microsoft's Skala AI model is now available in CP2K, enabling more accurate and efficient quantum mechanical simulations.
It's a smart use of AI to resolve a fundamental computational challenge in chemistry.
Microsoft's Skala AI model is now available in CP2K, enabling more accurate and efficient quantum mechanical simulations.
It's a smart use of AI to resolve a fundamental computational challenge in chemistry.
August 24, 2026 at 9:03 AM
Microsoft Skala AI boosts quantum simulations 🤖
Microsoft's Skala AI model is now available in CP2K, enabling more accurate and efficient quantum mechanical simulations.
It's a smart use of AI to resolve a fundamental computational challenge in chemistry.
Microsoft's Skala AI model is now available in CP2K, enabling more accurate and efficient quantum mechanical simulations.
It's a smart use of AI to resolve a fundamental computational challenge in chemistry.
Save the date 29.9.-2.10. we will organize the "International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation" at the Paderborn Center for Parallel Computing together with colleagues from @unipaderborn.bsky.social and @mpi-nat.bsky.social: events.uni-paderborn.de/event/797/
International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation
This 4-day event focuses on multiscale atomistic simulations using CP2K and GROMACS on High-Performance Computing (HPC) cluster system. The topics covered are fundamental concepts and advanced techniques in classical molecular dynamics (MD), ab initio molecular dynamics (AIMD), and hybrid QM/MM methods for modeling biomolecular systems, complex materials, and chemical reactions. Highlights Expert-led Lectures on GROMACS (classical MD), CP2K (post-DFT, QM/MM) and MiMiC (multiscale MD)....
events.uni-paderborn.de
April 15, 2025 at 2:05 PM
Save the date 29.9.-2.10. we will organize the "International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation" at the Paderborn Center for Parallel Computing together with colleagues from @unipaderborn.bsky.social and @mpi-nat.bsky.social: events.uni-paderborn.de/event/797/
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
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
January 19, 2026 at 1:01 PM
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
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