Published August 27, 2021 | Version v1
Dataset Open

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

  • 1. Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • 2. Institute of Condensed Matter and Nanoscience (IMCN), Université catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium

* Contact person

Description

We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range-separated vertex function. The developed approach yields band gaps, dielectric constants, and band positions with an accuracy similar to highest-level electronic-structure calculations without exceeding the cost of regular quasiparticle self-consistent GW. We introduce an exchange-correlation kernel that accounts for the vertex over the full spatial range. In the long range it complies with the Ward identity, while it is approximated through the adiabatic local density functional in the short range. In this approach, the renormalization factor is balanced and the higher-order diagrams are effectively taken into account.

Files

File preview

files_description.md

All files

Files (738.7 KiB)

Name Size
md5:eb0455f349128c988a6e8a1cfcd08117
322 Bytes Preview Download
md5:88f5277903b4be78f646bd0c9af1e068
567 Bytes Preview Download
md5:08d70764be6a6af1f622597f385faf3e
1.5 KiB Download
md5:8de9f02e572b8e343ac78cbd35c47063
1.5 KiB Download
md5:975fda3236329ed4cb8b7b07ede868fa
734.8 KiB Preview Download

References

Journal reference
A. Tal, W. Chen, A. Pasquarello, Phys. Rev. B 103, L161104 (2021), doi: 10.1103/PhysRevB.103.L161104