The CP2K Program Package Made Simple
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
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.
Details
| Original language | English |
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| Pages (from-to) | 1237-1310 |
| Number of pages | 74 |
| Journal | Journal of Physical Chemistry B |
| Volume | 130 |
| Issue number | 4 |
| Publication status | Published - 29 Jan 2026 |
| Peer-reviewed | Yes |
External IDs
| PubMed | 41537515 |
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