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Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations.

Ayako NakataTakao TsunedaKimihiko Hirao
Published in: J. Comput. Chem. (2009)
Keyphrases
  • state space
  • theoretical framework
  • case study
  • theoretical basis
  • machine learning
  • genetic algorithm
  • artificial intelligence
  • search algorithm
  • expert systems
  • dynamic programming
  • user interaction
  • density function