Minisymposium: CP2K: High-Performance Computing in Chemistry and Material Science
Event TypeMinisymposium
CS and Math
Chemistry and Materials
TimeTuesday, 6 July 202111:00 - 13:00 CEST
LocationMichel Mayor
DescriptionCP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of condensed phase systems. It can simulate the electronic structure and thermodynamic properties of liquids and solutions, complex materials and soft biological systems. CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of shared memory multi-threading using OpenMP, distributed memory MPI, and on accellerators using e.g. CUDA. New low-scaling implementations of electronic structure methods enable simulations of systems containing millions of atoms for Density Functional Theory (DFT) and thousands of atoms for Random Phase Approximation (RPA). These methods are based on sparse linear algebra. Performance, portability and ease-of-development is ensured by the accompanying development of a general sparse matrix/tensor library (DBCSR). The desire to perform calculations on a large number of materials of interest is calling for automated workflows to organize massive amounts of data and calculations. This is enabled by combining CP2K with the Automated Interactive Infrastructure and Database for Computational Science (AiiDA). The applicability of CP2K to interesting large-scale problems is demonstrated by a DFT+U study of dislocations in functional oxide materials.