Assessing the G0W00(1) approach: Beyond G0W0with hedin's full second-order self-energy contribution

Yanyong Wang, Patrick Rinke, Xinguo Ren*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

We present and benchmark a self-energy approach for quasiparticle energy calculations that goes beyond Hedin's GW approximation by adding the full second-order self-energy (FSOS-W) contribution. The FSOS-W diagram involves two screened Coulomb interaction (W) lines, and adding the FSOS-W to the GW self-energy can be interpreted as first-order vertex correction to GW (GWΓ(1)). Our FSOS-W implementation is based on the resolution-of-identity technique and exhibits better than O(N5) scaling with system size for small- to medium-sized molecules. We then present one-shot GWΓ(1) (G0W0TΓ0(1)) benchmarks for the GW100 test set and a set of 24 acceptor molecules. For semilocal or hybrid density functional theory starting points, G0W0TΓ0(1) systematically outperforms G0W0 for the first vertical ionization potentials and electron affinities of both test sets. Finally, we demonstrate that a static FSOS-W self-energy significantly underestimates the quasiparticle energies.

Original languageEnglish
JournalJournal of Chemical Theory and Computation
DOIs
Publication statusE-pub ahead of print - 2021
MoE publication typeA1 Journal article-refereed

Fingerprint

Dive into the research topics of 'Assessing the G<sub>0</sub>W<sub>0</sub>TΓ<sub>0</sub><sup>(1)</sup> approach: Beyond G<sub>0</sub>W<sub>0</sub>with hedin's full second-order self-energy contribution'. Together they form a unique fingerprint.

Cite this