Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning. - Purnima Ghale; Matthew P. Kroonblawd; Sue Mniszewski; Christian F. A. Negre; Robert Pavel; Sergio Pino; Vivek Sardeshmukh; Guangjie Shi; Georg Hahn (SIAM J. Sci. Comput., 2017)