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BEEF: Bayesian Error Estimate Functionals

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If you have a question about this talk, please contact Nick Woods.

In this Journal Club-style talk, I shall discuss a series of papers [1-4] on error estimate functionals for density functional theory.

  • [1] Bayesian Error Estimation in Density-Functional Theory, J. J. Mortensen et al., Phys. Rev. Lett. 95, 216401 (2005)
  • [2] Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Jess Wellendorff et al. Phys. Rev. B 85 , 235149 (2012)
  • [3] mBEEF: An accurate semi-local Bayesian error estimation density functional, Jess Wellendorff et al., J. Chem. Phys. 140, 144107 (2014)
  • [4] mBEEF-vdW: Robust fitting of error estimation density functionals, Keld T. Lundgaard et al. Phys. Rev. B 93 , 235162 (2016)

This talk is part of the Electronic Structure Discussion Group series.

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