CP2K: atomistic simulations of condensed matter systems

cp2k has become a versatile open-source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern and massively parallel hardware. This review briefly summarizes the main capabilities and illustrates with recent applications the science cp2k has enabled in the field of atomistic simulation. (C) 2013 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2014, 4:15-25. doi: 10.1002/wcms.1159 The authors have declared no conflicts of interest in relation to this article. For further resources related to this article, please visit the WIREs website.