New Frontiers in ab initio Molecular Dynamics
Ab initio molecular dynamics is an important method in computational science with applications in physics, chemistry, and material sciences. The CP2K code combines state-of-the-art algorithms of electronic structure theory and molecular dynamics sampling methods. We will further develop the code in order to adapt it to emerging computer architectures. We will improve the code base, enable many-thread concurrency, implement reduced scaling algorithms, and develop new parallel sampling schemes.
We will optimize the core routines for mixed MPI/OpenMP parallelism, introduce mixed precision techniques combined with data compression algorithms, and will enable true linear scaling calculations. A feature-rich library to perform basic linear algebra operations on sparse matrices will be developed and will serve as the backbone for linear scaling algorithms. Finally we will also address the problem of sampling by investigating new parallel molecular dynamics and Monte Carlo techniques.
The CP2K code is available under the Gnu Public License and development is done in a transparent way through a common, generally accessible CVS repository. The code improvements will be immediately available to the whole community after implementation.
- Prof. Jürg Hutter, University of Zurich
- Dr. Joost VandeVondele, University of Zurich
- Dr. Valéry Weber, University of Zurich
- Dr. Urban Borstnik, University of Zurich
- Manuel Guidon, University of Zurich
- Mandes Schönherr, University of Zurich