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

  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},
  • 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

    Figures, Tables, and Topics from this paper.


    Publications referenced by this paper.

    A Density

    • P. F. 57Loos, B. Pradines, A. Scemama, J. Toulouse, E. Giner
    • 1943

    A Short-Range Correlation Energy

    • P. Gori-Giorgi, A. Savin
    • Phys. Rev. B
    • 1996

    A Simple and E ffi cient CCSD ( T ) - F 12 Approximation

    • T. B. Adler, G. Knizia, H.-J. Werner
    • J . Chem . Phys .
    • 2007

    All - Electron G W Methods Implemented in Molecular Orbital Space : Ionization Energy and Electron A ffi nity of Conjugated Molecules

    • S.-H. Ke
    • Phys . Rev . B
    • 2011