Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo

@article{Scemama2019InfluenceOP,
  title={Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo},
  author={Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Franccois Loos},
  journal={arXiv: Chemical Physics},
  year={2019}
}
  • Anthony Scemama, Michel Caffarel, +2 authors Pierre-Franccois Loos
  • Published 2019
  • Chemistry, Physics
  • arXiv: Chemical Physics
  • Quantum Monte Carlo (QMC) methods have been applied very successfully to ground state properties but still remain generally less effective than other non-stochastic methods for electronically excited states. Nonetheless, we have recently reported accurate excitation energies for small organic molecules at the fixed-node diffusion Monte Carlo (FN-DMC) within a Jastrow-free QMC protocol relying on a deterministic and systematic construction of nodal surfaces using the selected configuration… CONTINUE READING

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