Parallel Ab-initio Molecular Dynamics

. The Car-Parrinello ab-initio molecular dynamics method isheavily used in studies of the properties of materials, molecules etc. OurCar-Parrinello code, which is being continuously developed at CAMP,runs on several computer architectures. A parallel version of the programhas been developed at CAMP based on message passing, currentlyusing the PVM library. The parallel algorithm is based upon dividingthe "special k-points" among processors. The number of processors usedis typically ...