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Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning.

, , , , , , , , and . SIAM J. Sci. Comput., (2017)

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Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning., , , , , , , , and . SIAM J. Sci. Comput., (2017)Predictive Scale-Bridging Simulations through Active Learning., , , , , , , , , and 5 other author(s). CoRR, (2022)GLUE Code: A framework handling communication and interfaces between scales., , , , , , , , , and 1 other author(s). J. Open Source Softw., 7 (80): 4822 (December 2022)Hardware and Software Tradeoffs for Task Synchronization on Manycore Architectures., , , , , , , , and . Euro-Par (2), volume 6853 of Lecture Notes in Computer Science, page 112-123. Springer, (2011)Polytasks: A Compressed Task Representation for HPC Runtimes., , , , and . LCPC, volume 7146 of Lecture Notes in Computer Science, page 268-282. Springer, (2011)The Design and Implementation of TIDeFlow: A Dataflow-Inspired Execution Model for Parallel Loops and Task Pipelining., , , , and . Int. J. Parallel Program., 44 (2): 278-307 (2016)Distributed Database Kriging for Adaptive Sampling (D2KAS)., , , , , , and . Comput. Phys. Commun., (2015)Optimizing the LU Factorization for Energy Efficiency on a Many-Core Architecture., , , and . LCPC, volume 8664 of Lecture Notes in Computer Science, page 237-251. Springer, (2013)Predicting performance of Smoothed Particle Hydrodynamics codes at large scales., , , and . WSC, page 1825-1835. IEEE, (2016)Database assisted distribution to improve fault tolerance for multiphysics applications., , , and . Co-HPC@SC, page 4:1-4:8. ACM, (2015)