The journal of physical chemistry. B
The CP2K Program Package Made Simple.
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna-Sophia Hehn, Maximilian Graml, Stepan Marek, Beliz Sertcan Gökmen, Christoph Schran, Harald Forbert, Rustam Z Khaliullin, Anton Kozhevnikov, Mathieu Taillefumier
Published: 202610.1021/acs.jpcb.5c05851
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…
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