Home > Research > Publications & Outputs > Using Graph Partitioning for Scalable Distribut...

Electronic data

  • 1906.10959v1

    Final published version, 6.35 MB, PDF document

    Available under license: None

View graph of relations

Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics

Research output: Contribution to Journal/MagazineJournal article

  • Hristo N. Djidjev
  • Georg Hahn
  • Susan M. Mniszewski
  • Christian F. A. Negre
  • Anders M. N. Niklasson
  • Vivek B. Sardeshmukh
<mark>Journal publication date</mark>26/06/2019
Publication StatusPublished
<mark>Original language</mark>Undefined/Unknown


The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning problem studied in this article. Several advanced algorithms relying on evaluations of matrix polynomials have been published in the literature for such simulations. We aim to use a special type of graph partitioning in order to efficiently parallelize these computations. For this, we create a graph representing the zero-nonzero structure of a thresholded density matrix, and partition that graph into several components. Each separate submatrix (corresponding to each subgraph) is then substituted into the matrix polynomial, and the result for the full matrix polynomial is reassembled at the end from the individual polynomials. This paper starts by introducing a rigorous definition as well as a mathematical justification of this partitioning problem. We assess the performance of several methods to compute graph partitions with respect to both the quality of the partitioning and their runtime.