The molecular scientist Jürg Hutter, Professor at the University of Zurich, began developing CP2K about ten years ago in collaboration with the research group led by Michele Parrinello, Professor of Computational Science at ETH Zurich and the Università della Svizzera italiana.
The CP2K program now consists of nearly a million lines of code and is continuously being developed by international teams. It uses many different algorithms and complex numerical structures. It is hard to target these to current computer architectures, so in the last two years Hutter and his team have been focussing on optimising the program for use on the still new computer architectures that are based on multicore processors, where there are several processors on one chip, or graphic processors (GPUs).
CSCS dedicates a longer article to CP2K with an interview with Jürg Hutter and Joost VandeVondele, senior research assistant in Hutter’s team. Hutter and VandeVondele explain the many-sided applications of CP2K in science and industry like, the exploration of new energy sources as the solar cells known as Grätzel cells.