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The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio Molecular Dynamics simulation as described by Car and Parinello (R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985)) and is distributed free of charge to non-profit organizations. CPMD runs on many different computer architectures and it is well parallelized.
CPMD performs many Quantum-Chemical and Molecular-Dynamics calculations, including: