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PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals.

Peter KovalMarc BarbryDaniel Sánchez-Portal
Published in: Comput. Phys. Commun. (2019)
Keyphrases
  • sensitivity analysis
  • neural network
  • image processing
  • lightweight
  • numerical data
  • real time
  • case study
  • bayesian networks
  • efficient implementation
  • implementation issues
  • modular design