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Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.

Hiroaki NishizawaYoshifumi NishimuraMasato KobayashiStephan IrleHiromi Nakai
Published in: J. Comput. Chem. (2016)
Keyphrases
  • massively parallel
  • lower bound
  • computer systems
  • building blocks
  • parallel computing
  • distributed systems
  • fine grained
  • information systems
  • high performance computing