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Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer,

Hiroaki Nishizawa1, Yoshifumi Nishimura1,2, Masato Kobayashi3,4,5

  • 1Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, 444-8585, Japan.

Journal of Computational Chemistry
|June 19, 2016
PubMed

Keywords:
density-functional tight-binding methodlinear-scaling divide-and-conquer methodmassively parallel computationquantum mechanical molecular dynamics

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