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Dragon: A multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter.

Deyan I. MihaylovS. X. HuValentin V. Karasiev
Published in: Comput. Phys. Commun. (2024)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • fluid flow
  • databases
  • numerical simulations