CP2K is a suite of modules, comprising a variety of molecular simulation methods at different levels of accuracy, ranging from ab-initio (DFT, HF, MP2, RPA), to semi-empirical approximation (NDDO, DFTB), to classical Hamiltonians. It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and it is ideally suited to perform molecular dynamics simulations. All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry.
The goal of the CP2K tutorial is to provide to researchers and students in the field of molecular simulations a survey of the most relevant computational tools implemented within the CP2K program package, and to encourage modular, flexible, and problem oriented thinking while using them.
This tutorial is not going to propose lectures on basic theory, but rather to focus on methodologies available in cp2k. The most standard methods as well as some of the more advanced features will introduced by overviews of background theory and through examples of application, always highlighting the peculiarities related to the specific implementation in this code.
Indeed, this program package is mainly thought for large scale ab-initio simulations of condensed matter.
Hence, recurring topics in the tutorial are the scaling of algorithms, the combination of different levels of theory and of sampling, and tools and strategies for the analysis of results. Production applications will be sometime mentioned to give a flavor of the successful research achievements.