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Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package.

Shingo ItoStephan IrleYuko Okamoto
Published in: Comput. Phys. Commun. (2016)
Keyphrases
  • load balancing
  • efficient implementation
  • implementation details
  • evolutionary algorithm
  • wireless sensor networks
  • probabilistic model
  • information exchange
  • sampling strategies