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Bethe-Salpeter correlation energies of atoms and molecules.

Christof HolzerXin GuiMichael E HardingGeorg KresseTrygve HelgakerWillem Klopper
Published in: The Journal of chemical physics (2018)
A variety of approaches are presented for the computation of atomic and molecular correlation energies based on the Bethe-Salpeter equation in the framework of the adiabatic-connection fluctuation-dissipation theorem. The performance of the approaches is assessed by computing the total energies of the atoms H-Ne and the atomization energies of the high-accuracy extrapolated ab initio thermochemistry set of small molecules as well as by determining the bond lengths and harmonic vibrational frequencies of the metal monoxides MO with M=Ca-Zn.
Keyphrases
  • density functional theory
  • molecular dynamics
  • heavy metals
  • molecular dynamics simulations
  • risk assessment