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physics.comp-ph2019★ 13 cited
Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics
Hristo N. Djidjev, Georg Hahn, Susan M. Mniszewski +2
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 grap…
physics.comp-ph2016★ 36 cited
Graph-based linear scaling electronic structure theory
Anders M. N. Niklasson, Susan M. Mniszewski, Christian F. A. Negre +8
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broa…