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

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

Matthew P. Kroonblawd, Christian F. A. Negre, Georg Hahn, Sue Mniszewski, Vivek B. Sardeshmukh, Sergio Pino, Purnima Ghale, Robert S. Pavel, 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 matrixgraph partitioningquantum molecular dynamicsasynchronous parallel programming

Mathematics Subject Classification ID

Uses Software

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

Cites Work

• Self-consistent-field calculations using Chebyshev-filtered subspace iteration
• A Fast and High Quality Multilevel Scheme for Partitioning Irregular Graphs
• An Optimized Sparse Approximate Matrix Multiply for Matrices with Decay
• Unnamed Item
• Unnamed Item
• Unnamed Item
• Unnamed Item

This page was built for publication: Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning