{"abstract":[{"text":"CP2K is a versatile open-source software package for simulations across a\r\nwide range of atomistic systems, from isolated molecules in the gas phase to\r\nlow-dimensional functional materials and interfaces, as well as highly\r\nsymmetric crystalline solids, disordered amorphous glasses, and weakly\r\ninteracting soft-matter systems in the liquid state and in solution. This\r\nreview highlights CP2K's capabilities for computing both static and dynamical\r\nproperties using quantum-mechanical and classical simulation methods. In\r\ncontrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103\r\n(2020)], the focus here is on the practical usage and applications of CP2K,\r\nwith underlying theoretical concepts introduced only as needed.","lang":"eng"}],"language":[{"iso":"eng"}],"publication_status":"submitted","department":[{"_id":"27"}],"status":"public","author":[{"last_name":"Iannuzzi","full_name":"Iannuzzi, Marcella","first_name":"Marcella"},{"first_name":"Jan","full_name":"Wilhelm, Jan","last_name":"Wilhelm"},{"full_name":"Stein, Frederick","last_name":"Stein","first_name":"Frederick"},{"last_name":"Bussy","full_name":"Bussy, Augustin","first_name":"Augustin"},{"first_name":"Hossam","full_name":"Elgabarty, Hossam","last_name":"Elgabarty"},{"last_name":"Golze","full_name":"Golze, Dorothea","first_name":"Dorothea"},{"last_name":"Hehn","full_name":"Hehn, Anna","first_name":"Anna"},{"first_name":"Maximilian","full_name":"Graml, Maximilian","last_name":"Graml"},{"last_name":"Marek","full_name":"Marek, Stepan","first_name":"Stepan"},{"last_name":"Gökmen","full_name":"Gökmen, Beliz Sertcan","first_name":"Beliz Sertcan"},{"first_name":"Christoph","last_name":"Schran","full_name":"Schran, Christoph"},{"first_name":"Harald","full_name":"Forbert, Harald","last_name":"Forbert"},{"first_name":"Rustam Z.","last_name":"Khaliullin","full_name":"Khaliullin, Rustam Z."},{"first_name":"Anton","full_name":"Kozhevnikov, Anton","last_name":"Kozhevnikov"},{"full_name":"Taillefumier, Mathieu","last_name":"Taillefumier","first_name":"Mathieu"},{"full_name":"Meli, Rocco","last_name":"Meli","first_name":"Rocco"},{"last_name":"Rybkin","full_name":"Rybkin, Vladimir","first_name":"Vladimir"},{"id":"100167","first_name":"Martin","full_name":"Brehm, Martin","last_name":"Brehm"},{"orcid":"0000-0002-6268-5397","full_name":"Schade, Robert","last_name":"Schade","id":"75963","first_name":"Robert"},{"full_name":"Schütt, Ole","last_name":"Schütt","first_name":"Ole"},{"first_name":"Johann V.","last_name":"Pototschnig","full_name":"Pototschnig, Johann V."},{"first_name":"Hossein","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein"},{"first_name":"Andreas","full_name":"Knüpfer, Andreas","last_name":"Knüpfer"},{"first_name":"Dominik","full_name":"Marx, Dominik","last_name":"Marx"},{"full_name":"Krack, Matthias","last_name":"Krack","first_name":"Matthias"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"}],"type":"preprint","date_created":"2025-08-22T08:29:05Z","date_updated":"2025-08-22T08:30:09Z","year":"2025","_id":"60975","citation":{"bibtex":"@article{Iannuzzi_Wilhelm_Stein_Bussy_Elgabarty_Golze_Hehn_Graml_Marek_Gökmen_et al., title={The CP2K Program Package Made Simple}, journal={arXiv:2508.15559}, author={Iannuzzi, Marcella and Wilhelm, Jan and Stein, Frederick and Bussy, Augustin and Elgabarty, Hossam and Golze, Dorothea and Hehn, Anna and Graml, Maximilian and Marek, Stepan and Gökmen, Beliz Sertcan and et al.} }","ama":"Iannuzzi M, Wilhelm J, Stein F, et al. The CP2K Program Package Made Simple. <i>arXiv:250815559</i>.","ieee":"M. Iannuzzi <i>et al.</i>, “The CP2K Program Package Made Simple,” <i>arXiv:2508.15559</i>. .","mla":"Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” <i>ArXiv:2508.15559</i>.","chicago":"Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna Hehn, et al. “The CP2K Program Package Made Simple.” <i>ArXiv:2508.15559</i>, n.d.","apa":"Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D., Hehn, A., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin, R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V., Brehm, M., Schade, R., … Kühne, T. D. (n.d.). The CP2K Program Package Made Simple. In <i>arXiv:2508.15559</i>.","short":"M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. Rybkin, M. Brehm, R. Schade, O. Schütt, J.V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T.D. Kühne, ArXiv:2508.15559 (n.d.)."},"title":"The CP2K Program Package Made Simple","publication":"arXiv:2508.15559","user_id":"75963","external_id":{"arxiv":["2508.15559"]}}