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Optimized Scheduling Strategies for Hybrid Density Functional theory Electronic Structure Calculations., and . SC, page 685-692. IEEE Computer Society, (2014)Optimizing Halley's Iteration for Computing the Matrix Polar Decomposition., , and . SIAM J. Matrix Anal. Appl., 31 (5): 2700-2720 (2010)Visual Analysis of Inter-Process Communication for Large-Scale Parallel Computing., , and . IEEE Trans. Vis. Comput. Graph., 15 (6): 1129-1136 (2009)Density functional theory for efficient ab initio molecular dynamics simulations in solution., and . J. Comput. Chem., 23 (6): 662-666 (2002)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)Optimization algorithm for the generation of ONCV pseudopotentials., and . Comput. Phys. Commun., (2015)Linear scaling first-principles molecular dynamics with controlled accuracy., and . Comput. Phys. Commun., 162 (1): 24-36 (2004)Architecture of Qbox: A scalable first-principles molecular dynamics code.. IBM J. Res. Dev., 52 (1-2): 137-144 (2008)A distributed approach to verification and validation of electronic structure simulation data using ESTEST., and . Comput. Phys. Commun., 183 (8): 1744-1748 (2012)A scalable and accurate algorithm for the computation of Hartree-Fock exchange., and . Comput. Phys. Commun., 181 (5): 855-860 (2010)