The CP2K Program Package Made Simple

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Marcella Iannuzzi - , University of Zurich (Author)
  • Jan Wilhelm - , University of Regensburg (Author)
  • Frederick Stein - , Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Author)
  • Augustin Bussy - , ETH Zurich (Author)
  • Hossam Elgabarty - , Paderborn University (Author)
  • Dorothea Golze - , Chair of Theoretical Chemistry (Author)
  • Anna Sophia Hehn - , Kiel University (Author)
  • Maximilian Graml - , University of Regensburg (Author)
  • Stepan Marek - , University of Regensburg (Author)
  • Beliz Sertcan Gökmen - , University of Zurich (Author)
  • Christoph Schran - , University of Cambridge (Author)
  • Harald Forbert - , Ruhr University Bochum (Author)
  • Rustam Z. Khaliullin - , McGill University (Author)
  • Anton Kozhevnikov - , ETH Zurich (Author)
  • Mathieu Taillefumier - , ETH Zurich (Author)
  • Rocco Meli - , ETH Zurich (Author)
  • Vladimir V. Rybkin - , HQS Quantum Simulations (Author)
  • Martin Brehm - , Paderborn University (Author)
  • Robert Schade - , Paderborn University (Author)
  • Ole Schütt - , CP2K Foundation (Author)
  • Johann V. Pototschnig - , Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Author)
  • Hossein Mirhosseini - , Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Author)
  • Andreas Knüpfer - , Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Author)
  • Dominik Marx - , Ruhr University Bochum (Author)
  • Matthias Krack - , Paul Scherrer Institute (PSI) (Author)
  • Jürg Hutter - , University of Zurich (Author)
  • Thomas D. Kühne - , Clusters of Excellence PoL: Physics of Life, Chair of Computational Systems Science (gB/HZDR), Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Author)

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.

Details

Original languageEnglish
Pages (from-to)1237-1310
Number of pages74
JournalJournal of Physical Chemistry B
Volume130
Issue number4
Publication statusPublished - 29 Jan 2026
Peer-reviewedYes

External IDs

PubMed 41537515