The CP2K Program Package Made Simple
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arXiv
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| Autores principales: | , , , , , , , , , , , , , , , , , , , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866916911358410752 |
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| author | Iannuzzi, Marcella Wilhelm, Jan Stein, Frederick Bussy, Augustin Elgabarty, Hossam Golze, Dorothea Hehn, Anna Graml, Maximilian Marek, Stepan Gökmen, Beliz Sertcan Schran, Christoph Forbert, Harald Khaliullin, Rustam Z. Kozhevnikov, Anton Taillefumier, Mathieu Meli, Rocco Rybkin, Vladimir Brehm, Martin Schade, Robert Schütt, Ole Pototschnig, Johann V. Mirhosseini, Hossein Knüpfer, Andreas Marx, Dominik Krack, Matthias Hutter, Jürg Kühne, Thomas D. |
| author_facet | Iannuzzi, Marcella Wilhelm, Jan Stein, Frederick Bussy, Augustin Elgabarty, Hossam Golze, Dorothea Hehn, Anna Graml, Maximilian Marek, Stepan Gökmen, Beliz Sertcan Schran, Christoph Forbert, Harald Khaliullin, Rustam Z. Kozhevnikov, Anton Taillefumier, Mathieu Meli, Rocco Rybkin, Vladimir Brehm, Martin Schade, Robert Schütt, Ole Pototschnig, Johann V. Mirhosseini, Hossein Knüpfer, Andreas Marx, Dominik Krack, Matthias Hutter, Jürg Kühne, Thomas D. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_15559 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The CP2K Program Package Made Simple Iannuzzi, Marcella Wilhelm, Jan Stein, Frederick Bussy, Augustin Elgabarty, Hossam Golze, Dorothea Hehn, Anna Graml, Maximilian Marek, Stepan Gökmen, Beliz Sertcan Schran, Christoph Forbert, Harald Khaliullin, Rustam Z. Kozhevnikov, Anton Taillefumier, Mathieu Meli, Rocco Rybkin, Vladimir Brehm, Martin Schade, Robert Schütt, Ole Pototschnig, Johann V. Mirhosseini, Hossein Knüpfer, Andreas Marx, Dominik Krack, Matthias Hutter, Jürg Kühne, Thomas D. Computational Physics Disordered Systems and Neural Networks Materials Science Soft Condensed Matter Statistical Mechanics 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. |
| title | The CP2K Program Package Made Simple |
| topic | Computational Physics Disordered Systems and Neural Networks Materials Science Soft Condensed Matter Statistical Mechanics |
| url | https://arxiv.org/abs/2508.15559 |