2026
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna-Sophia Hehn, Maximilian Graml, Stepan Marek, Beliz Sertcan Gökmen, Christoph Schran, Harald Forbert, Rustam Z. Khaliullin, Anton Kozhevnikov, Mathieu Taillefumier, Rocco Meli, Vladimir V. Rybkin, Martin Brehm, Robert Schade, Ole Schütt, Johann V. Pototschnig, Hossein Mirhosseini, Andreas Knüpfer, Dominik Marx, Matthias Krack, Jürg Hutter, Thomas D. Kühne
The CP2K program package made simple Journal Article
In: J. Phys. Chem. B, vol. 130, iss. 4, pp. 1237–1310, 2026.
Abstract | Links | BibTeX | Tags: Ab-Initio Molecular Dynamics (AIMD), Density Functional Theory (DFT), Quantum Dynamics
@article{Iannuzzi2026/10.1021/acs.jpcb.5c05851,
title = {The CP2K program package made simple},
author = {Marcella Iannuzzi and Jan Wilhelm and Frederick Stein and Augustin Bussy and Hossam Elgabarty and Dorothea Golze and Anna-Sophia Hehn and Maximilian Graml and Stepan Marek and Beliz Sertcan Gökmen and Christoph Schran and Harald Forbert and Rustam Z. Khaliullin and Anton Kozhevnikov and Mathieu Taillefumier and Rocco Meli and Vladimir V. Rybkin and Martin Brehm and Robert Schade and Ole Schütt and Johann V. Pototschnig and Hossein Mirhosseini and Andreas Knüpfer and Dominik Marx and Matthias Krack and Jürg Hutter and Thomas D. Kühne},
url = {https://pubs.acs.org/doi/full/10.1021/acs.jpcb.5c05851},
doi = {10.1021/acs.jpcb.5c05851},
year = {2026},
date = {2026-01-15},
urldate = {2026-01-15},
journal = {J. Phys. Chem. B},
volume = {130},
issue = {4},
pages = {1237–1310},
abstract = {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 interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K's capabilities for computing both static and dynamical properties using quantum-mechanical and classical simulation methods. In contrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103 (2020)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.},
keywords = {Ab-Initio Molecular Dynamics (AIMD), Density Functional Theory (DFT), Quantum Dynamics},
pubstate = {published},
tppubtype = {article}
}
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 interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K's capabilities for computing both static and dynamical properties using quantum-mechanical and classical simulation methods. In contrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103 (2020)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.