Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning.
Purnima GhaleMatthew P. KroonblawdSue MniszewskiChristian F. A. NegreRobert PavelSergio PinoVivek SardeshmukhGuangjie ShiGeorg HahnPublished in: SIAM J. Sci. Comput. (2017)
Keyphrases
- parallel computation
- graph partitioning
- molecular dynamics
- parallel algorithm
- high performance computing
- parallel computing
- graph model
- parallel implementation
- parallel processing
- scientific data
- clustering algorithm
- image segmentation
- weighted graph
- data clustering
- superpixels
- shared memory
- spectral clustering
- normalized cut
- protein folding
- computing systems
- belief propagation
- similarity measure