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Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe-Salpeter equation.

Christof HolzerWillem Klopper
Published in: The Journal of chemical physics (2018)
A method for calculating intermolecular induction and dispersion energies based on a GW description of the monomers and employing response functions from the Bethe-Salpeter equation is proposed. Calculations on a test set of 10 weakly bound complexes with GW-based symmetry-adapted perturbation theory (GW-SAPT) show an improved performance in comparison with symmetry-adapted perturbation theory based on density-functional theory (DFT-SAPT).
Keyphrases
  • density functional theory
  • molecular dynamics
  • energy transfer
  • quantum dots