A Density-Based Basis-Set Incompleteness Correction for GW Methods.

@article{Loos2019ADB,
  title={A Density-Based Basis-Set Incompleteness Correction for GW Methods.},
  author={Pierre-Franccois Loos and Barth{\'e}l{\'e}my Pradines and Anthony Scemama and Emmanuel Giner and Julien Toulouse},
  journal={Journal of chemical theory and computation},
  year={2019}
}
  • Pierre-Franccois Loos, Barthélémy Pradines, +2 authors Julien Toulouse
  • Published 2019
  • Chemistry, Physics, Medicine
  • Journal of chemical theory and computation
  • Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis set. This displeasing feature is due to lack of explicit electron-electron terms modeling the infamous Kato electron-electron cusp and the correlation Coulomb hole around it. Here, we propose a computationally efficient density… CONTINUE READING

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