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Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory.

Stan J. A. van GisbergenCélia Fonseca GuerraEvert Jan Baerends
Published in: J. Comput. Chem. (2000)
Keyphrases
  • information systems
  • parallel processing
  • real time
  • databases
  • theoretical framework
  • application specific
  • theoretical basis
  • general theory