Car–Parrinello Molecular Dynamics on Massively Parallel Computers
Jürg Hutter, Alessandro Curioni · ChemPhysChem · 2005
Into a parallel dimension: The Car–Parrinello molecular dynamics (CPMD) method is shown to be highly suited to modern computer architectures, such as clustered shared‐memory parallel servers and ultra‐dense massively parallel computers. Different parallelization strategies are reviewed to elucidate the most efficient application of the CPMD code.