Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics

Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics

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...

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Bibliographic Details
Main Authors: Hristo N. Djidjev, Georg Hahn, Susan M. Mniszewski, Christian F. A. Negre, Anders M. N. Niklasson
Format: Article
Language:English
Published: MDPI AG 2019-09-01
Series:Algorithms
Subjects:
density matrix
G-SP2
graph partitioning
molecular dynamics
QMD
SP2 algorithm
Online Access:https://www.mdpi.com/1999-4893/12/9/187

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https://www.mdpi.com/1999-4893/12/9/187

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