Purnima Ghale, Matthew P. Kroonblawd, Sue Mniszewski, Christian F. A. Negre, Robert Pavel, Sergio Pino, Vivek Sardeshmukh, Guangjie Shi, Georg Hahn. Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning. SIAM J. Scientific Computing, 39(6), 2017. [doi]
Abstract is missing.