Plane wave basis set correction methods for GW self-energies

  • Stefan Riemelmoser (Vortragende*r)

Aktivität: VorträgeVortragScience to Science


GW self-energies converge slowly with respect to the plane wave basis set size. This is related
to the cusp condition, and is analog to the slow convergence of RPA correlation energies [1,2].
Recently, we have introduced two new methods to handle the plane wave basis set incompleteness
error for the latter [3]. One method adapts the framework of range-separated DFT, the other uses an
optimized long-range potential. Both methods become exact in the limit of large cutoff energies. We
will present the underlying theory and discuss how the methods can be applied to GW self-energies.

[1] J. Klimeš, M. Kaltak, and G. Kresse, Phys. Rev. B 90, 075125 (2014)
[2] A. Gulans, The Journal of Chemical Physics 141, 164127 (2014)
[3] S. Riemelmoser, M. Kaltak, and G. Kresse, arXiv preprint arXiv:2001.08124 (2020)
Zeitraum9 Juni 2020
EreignistitelGW goes large-scale
OrtHelsiniki, FinnlandAuf Karte anzeigen