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All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.

Franz KnuthChristian CarbognoViktor AtallaVolker BlumMatthias Scheffler
Published in: Comput. Phys. Commun. (2015)
Keyphrases
  • van der waals
  • total energy
  • higher order
  • energy consumption
  • computer simulation
  • building blocks