The CP2K Program Package Made Simple
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
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
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 1237-1310 |
| Seitenumfang | 74 |
| Fachzeitschrift | Journal of Physical Chemistry B |
| Jahrgang | 130 |
| Ausgabenummer | 4 |
| Publikationsstatus | Veröffentlicht - 29 Jan. 2026 |
| Peer-Review-Status | Ja |
Externe IDs
| PubMed | 41537515 |
|---|