The CP2K Program Package Made Simple
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
Cite
@article{arxiv.2508.15559,
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 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 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},
journal= {arXiv preprint arXiv:2508.15559},
year = {2025}
}
Comments
128 pages, 9 figures, 2 tables