Self-consistent electron–nucleus cusp correction for molecular orbitals

@article{Loos2019SelfconsistentEC,
  title={Self-consistent electron–nucleus cusp correction for molecular orbitals},
  author={Pierre-Franccois Loos and Anthony Scemama and Michel Caffarel},
  journal={arXiv: Chemical Physics},
  year={2019},
  volume={79},
  pages={113-132}
}
  • Pierre-Franccois Loos, Anthony Scemama, Michel Caffarel
  • Published 2019
  • Chemistry, Physics
  • arXiv: Chemical Physics
  • Abstract We describe a method for imposing the correct electron–nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in quantum Monte Carlo calculations as it significantly reduces the variance of the local energy during the Monte Carlo sampling. In the method presented here, the Gaussian basis set is augmented with a small number of Slater basis functions. Note that… CONTINUE READING

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