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.
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.
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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