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Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations.

Yoshifumi NishimuraHiromi Nakai
Published in: J. Comput. Chem. (2019)
Keyphrases
  • molecular dynamics simulations
  • lower bound
  • molecular dynamics
  • quantum mechanics
  • upper bound
  • computational methods
  • computer vision
  • numerical simulations