Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions.

@article{Giner2015FixednodeDM,
  title={Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions.},
  author={Emmanuel Giner and Anthony Scemama and Michel Caffarel},
  journal={The Journal of chemical physics},
  year={2015},
  volume={142 4},
  pages={
          044115
        }
}
  • Emmanuel Giner, Anthony Scemama, Michel Caffarel
  • Published 2015
  • Chemistry, Medicine, Physics
  • The Journal of chemical physics
  • The potential energy curve of the F2 molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable and thus make FN-DMC calculations feasible in practice, the CI expansion is restricted to those determinants that contribute the most to the total energy. The selection of the determinants is made using the CIPSI approach (Configuration Interaction using a Perturbative Selection… CONTINUE READING

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