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

DOI10.1137/16M109404XzbMath1383.82005arXiv1801.10016MaRDI QIDQ4599999

Georg Hahn, Robert S. Pavel, Vivek B. Sardeshmukh, Purnima Ghale, Matthew P. Kroonblawd, Sue Mniszewski, Christian F. A. Negre, Sergio Pino, Guangjie Shi

Publication date: 5 January 2018

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1801.10016

zbMATH Keywords

density matrix; graph partitioning; quantum molecular dynamics; asynchronous parallel programming

Mathematics Subject Classification ID

82D60: Statistical mechanics of polymers

65Y05: Parallel numerical computation

82B10: Quantum equilibrium statistical mechanics (general)

81V55: Molecular physics

92E10: Molecular structure (graph-theoretic methods, methods of differential topology, etc.)

15-04: Software, source code, etc. for problems pertaining to linear algebra

82-04: Software, source code, etc. for problems pertaining to statistical mechanics

Uses Software

• ONETEP
• PETSc
• METIS
• Gromacs
• CHARM++
• SpAMM