The CP2K Program Package Made Simple

Marcella Iannuzzi; Jan Wilhelm; Frederick Stein; Augustin Bussy; Hossam Elgabarty; Dorothea Golze; Anna Hehn; Maximilian Graml; Stepan Marek; Beliz Sertcan Gökmen; Christoph Schran; Harald Forbert; Rustam Z. Khaliullin; Anton Kozhevnikov; Mathieu Taillefumier; Rocco Meli; Vladimir Rybkin; Martin Brehm; Robert Schade; Ole Schütt; Johann V. Pototschnig; Hossein Mirhosseini; Andreas Knüpfer; Dominik Marx; Matthias Krack; Jürg Hutter; Thomas D. Kühne

arXiv · 2508.15559

The CP2K Program Package Made Simple

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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.

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physics.comp-ph cond-mat.dis-nn cond-mat.mtrl-sci cond-mat.soft cond-mat.stat-mech

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Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna Hehn, Maximilian Graml, Stepan Marek, Beliz Sertcan Gökmen, Christoph Schran, Harald Forbert, Rustam Z. Khaliullin, Anton Kozhevnikov, Mathieu Taillefumier, Rocco Meli, Vladimir Rybkin, Martin Brehm, Robert Schade, Ole Schütt, Johann V. Pototschnig, Hossein Mirhosseini, Andreas Knüpfer, Dominik Marx, Matthias Krack, Jürg Hutter, Thomas D. Kühne. 2025-08-21. The CP2K Program Package Made Simple. https://arxiv.org/abs/2508.15559

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