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Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations.

Gaigong ZhangLin LinWei HuChao YangJohn E. Pask
Published in: J. Comput. Phys. (2017)
Keyphrases
  • molecular dynamics
  • databases
  • database systems
  • high performance computing