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SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package.

Murat KeçeliFabiano CorsettiCarmen CamposJosé E. RománHong ZhangÁlvaro Vázquez-MayagoitiaPeter ZapolAlbert F. Wagner
Published in: J. Comput. Chem. (2018)
Keyphrases
  • molecular dynamics
  • massively parallel
  • high performance computing
  • parallel computing
  • fine grained
  • molecular dynamics simulations
  • scientific data
  • databases
  • software systems
  • coarse grained
  • protein folding