Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules

Projects

Projects per year 2011 2011 2015 2018 2022

• 3 Finished

Projects per year

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• Finished

  CÉCI – Consortium of high performance computing centers

  CHAMPAGNE, B. (PI), Lazzaroni, R. (PI), Geuzaine , C. (CoI), Chatelain, P. (CoI) & Knaepen, B. (CoI)

  1/01/18 → 31/12/22

  Project: Research

  • nonlinear problems 100%
  • investigations 70%
  • Density Functional Theory 64%
  • density functional method 63%
  • optical properties 53%

• Dynamical nonlinear optical systems: a multiscale theoretical chemistry investigation

  Beaujean, P. (PI) & CHAMPAGNE, B. (Supervisor)

  1/09/15 → 1/09/21

  Project: PHD

  • Coupled Cluster 100%
  • Hyperpolarizability 83%
  • harmonics 80%
  • water 77%
  • molecules 77%

• consortium des équipements de calcul intensif

  Champagne, B. (CoI)

  1/01/11 → 31/12/22

  Project: Research

  • nonlinear problems 100%
  • Hyperpolarizability 84%
  • simulation 81%
  • molecules 76%
  • investigations 63%