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 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 [<i>J. Chem. Phys. 152</i>, 194103 (<b>2020</b>)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.
Authors
- Maximilian Graml (ORCID: https://orcid.org/0000-0002-4279-8511)
- Augustin Bussy (ORCID: https://orcid.org/0000-0001-7393-0274)
- Anton Kozhevnikov (ORCID: https://orcid.org/0000-0001-8677-2738)
- Mathieu Taillefumier (ORCID: https://orcid.org/0000-0002-3983-5625)
- Dorothea Golze (ORCID: https://orcid.org/0000-0002-2196-9350)
- Matthias Krack (ORCID: https://orcid.org/0000-0002-2082-7027)
- Hossein Mirhosseini (ORCID: https://orcid.org/0000-0001-6179-1545)
- Jan Wilhelm (ORCID: https://orcid.org/0000-0001-8678-8246)
- В. В. Рыбкин (ORCID: https://orcid.org/0000-0001-7295-7803)
- Robert R. Schade (ORCID: https://orcid.org/0000-0002-6268-5397)
- Christoph Schran (ORCID: https://orcid.org/0000-0003-4595-5073)
- Anna-Sophia Hehn (ORCID: https://orcid.org/0000-0002-0498-740X)
- Martin Brehm (ORCID: https://orcid.org/0000-0002-6861-459X)
- Johann Valentin Pototschnig (ORCID: https://orcid.org/0000-0002-9982-0556)
- Frederick Stein (ORCID: https://orcid.org/0000-0003-3689-4926)
- Thomas D. Kühne (ORCID: https://orcid.org/0000-0001-5471-2407)
- Harald Forbert (ORCID: https://orcid.org/0000-0002-9992-2376)
- Hossam Elgabarty (ORCID: https://orcid.org/0000-0002-4945-1481)
- Rocco Meli (ORCID: https://orcid.org/0000-0002-2845-3410)
- Štěpán Marek (ORCID: https://orcid.org/0000-0002-8806-1670)
- Jürg Hutter
- Dominik Marx (ORCID: https://orcid.org/0009-0005-0865-1419)
- Andreas Knüpfer
- Ole Schütt
- Rustam Z. Khaliullin
- Beliz Sertcan Gökmen
Institutions
- University of Zurich (CH)
- Paderborn University (DE)
- University of Cambridge (GB)
- Helmholtz-Zentrum Dresden-Rossendorf (DE)
- Paul Scherrer Institute (CH)
- Christian-Albrechts-Universität zu Kiel (DE)
- ETH Zurich (CH)
- Institute of Art (PL)
- Cavendish Hospital (GB)
- Instituto de Física Teórica (ES)
- Quantum Simulations (United States) (US)
- Innovation Cluster (Canada) (CA)
- RGK Foundation (US)
- Center for Advanced Systems Understanding (DE)
- CSCS - Swiss National Supercomputing Centre
- McGill University (CA)
- Swisscom (Switzerland) (CH)
- University of Regensburg (DE)
- Technische Universität Dresden (DE)
- Ruhr University Bochum (DE)
Publication Details
- Journal
- The Journal of Physical Chemistry B
- Published
- 2026-01-15
- DOI
- https://doi.org/10.1021/acs.jpcb.5c05851
- Citations
- 1
- Primary Topic
- Advanced Physical and Chemical Molecular Interactions
- Type
- article
- Field-Weighted Citation Impact
- 26.05