Alexey Tal^1*, Wei Chen², Alfredo Pasquarello¹

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

* Corresponding authors emails: alexey.tal@epfl.ch

DOI10.24435/materialscloud:hb-v3 [version v1]

Publication date: Aug 27, 2021

How to cite this record

Alexey Tal, Wei Chen, Alfredo Pasquarello, Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW, Materials Cloud Archive 2021.140 (2021), doi: 10.24435/materialscloud:hb-v3.

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.

Materials Cloud sections using this data

Files

File name	Size	Description
structures.tar.gz MD5md5:8de9f02e572b8e343ac78cbd35c47063	1.5 KiB	POSCAR files
run_qsgw_hat.sh MD5md5:08d70764be6a6af1f622597f385faf3e	1.5 KiB	shell script for performing QSGWhat calculations
supplemental.pdf MD5md5:975fda3236329ed4cb8b7b07ede868fa	734.8 KiB	extended supplemental material
README.txt MD5md5:88f5277903b4be78f646bd0c9af1e068	567 Bytes	detailed description

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External references

Keywords

GW vertex many-body perturbation theory electronic structure electronic bands ionization potential