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

, , , , , , , , , and . SC, page 24. IEEE Computer Society, (2005)

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Optimized Scheduling Strategies for Hybrid Density Functional theory Electronic Structure Calculations., and . SC, page 685-692. IEEE, (2014)BlueGene/L applications: Parallelism On a Massive Scale., , , , , , , , , and 32 other author(s). IJHPCA, 22 (1): 33-51 (2008)Optimizing Halley's Iteration for Computing the Matrix Polar Decomposition., , and . SIAM J. Matrix Analysis Applications, 31 (5): 2700-2720 (2010)Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code., , , , , , , , , and . SC, page 24. IEEE Computer Society, (2005)Linear scaling first-principles molecular dynamics with controlled accuracy., and . Comput. Phys. Commun., 162 (1): 24-36 (2004)Optimization algorithm for the generation of ONCV pseudopotentials., and . Comput. Phys. Commun., (2015)Density functional theory for efficient ab initio molecular dynamics simulations in solution., and . Journal of Computational Chemistry, 23 (6): 662-666 (2002)Visual Analysis of Inter-Process Communication for Large-Scale Parallel Computing., , and . IEEE Trans. Vis. Comput. Graph., 15 (6): 1129-1136 (2009)Scaling physics and material science applications on a massively parallel Blue Gene/L system., , , , , , , , , and 11 other author(s). ICS, page 246-252. ACM, (2005)Architecture of Qbox: A scalable first-principles molecular dynamics code.. IBM Journal of Research and Development, 52 (1-2): 137-144 (2008)