Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code.

Franois Gygi, Robert K. Yates, Juergen Lorenz, Erik W. Draeger, Franz Franchetti, Christoph W. Ueberhuber, Bronis R. de Supinski, Stefan Kral, John A. Gunnels, James C. Sexton

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