The CP2K Program Package Made Simple

The Journal of Physical Chemistry B 2026 Open access

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Authors: Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna-Sophia Hehn, Maximilian Graml, Štěpán Marek, Beliz Sertcan Gökmen, Christoph Schran, Harald Forbert
+15 more Rustam Z. Khaliullin, Anton Kozhevnikov, Mathieu Taillefumier, Rocco Meli, Vladimir V. Rybkin, Martin Brehm, Robert R. Schade, Ole Schütt, Johann Valentin Pototschnig, Hossein Mirhosseini, Andreas Knüpfer, Dominik Marx, Matthias Krack, Jürg Hutter, Thomas D. Kühne
DOI: 10.1021/acs.jpcb.5c05851
Cited by: 20
References: 519

Abstract

)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.

Fields of Study & Subjects

Advanced Physical and Chemical Molecular Interactions Material Dynamics and Properties Quantum superfluid helium dynamics

Publication details

Journal / source
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Volume
130
Issue
4
Pages
1237–1310
Publication date
15 January 2026
Language
EN