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Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and

Yoshifumi Nishimura1, Hiromi Nakai1,2,3

  • 1Waseda Research Institute for Science and Engineering, Waseda University, Tokyo, Japan.

Journal of Computational Chemistry
|May 3, 2020
PubMed

Keywords:
density functional tight-binding methoddivide-and-conquer methodmetadynamicsmolecular dynamicsreplica exchange method

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