Issue 9, 2020

Focus on the overlap density of wavefunctions in GW approximations

Abstract

The quasiparticle energies in a single-shot GW approximation are presented with the focus on the overlap density of wavefunctions. Group theory is employed to classify wavefunctions into irreducible representations and to assess the overlap density. The theoretical inspection assures that a quasiparticle energy depends primarily on spatially overlapped and symmetrically compatible wavefunctions. The numerical inspection indicates that a quasiparticle energy relies largely on all-electron wavefunctions not only in occupied bands but also in high-energy unoccupied bands. These are demonstrated for SrTiO3 and ascertained consistently by the symmetry analysis of the overlap density.

Graphical abstract: Focus on the overlap density of wavefunctions in GW approximations

Supplementary files

Article information

Article type
Paper
Submitted
20 Dec 2019
Accepted
30 Jan 2020
First published
25 Feb 2020

Phys. Chem. Chem. Phys., 2020,22, 5366-5376

Focus on the overlap density of wavefunctions in GW approximations

K. Okamura, Phys. Chem. Chem. Phys., 2020, 22, 5366 DOI: 10.1039/C9CP06862G

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