What is it about?

This is an open-access review article on CP2K, an open-source computer code to perform calculations on large, complex chemical systems such as e.g. liquids, crystals, proteins and interfaces.

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Why is it important?

This code provides state-of-the-art methods for efficient and accurate atomistic simulations. In particular, this open source code aims to provide a broad range of computational methods and simulation approaches suitable for extended condensed-phase systems. The possibility of choosing the most adequate approach for a given problem and the flexibility of combining different computational methods are among the greatest strenghts of the code.


Performing accurate computer simulation allows us to investigate systems and phenomena that otherwise would be too difficult, expensive, or simply impossible to study experimentally. In perspective, the ever-growing performances of computers will further increase the contribution of computational approaches to scientific research.

Gloria Tabacchi
university of insubria

Read the Original

This page is a summary of: CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, The Journal of Chemical Physics, May 2020, American Institute of Physics, DOI: 10.1063/5.0007045.
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