Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation.

Journal Article (Journal Article)

We combine the renormalized singles (RS) Green's function with the T-matrix approximation for the single-particle Green's function to compute quasiparticle energies for valence and core states of molecular systems. The G RS T 0 method uses the RS Green's function that incorporates singles contributions as the initial Green's function. The G RS T RS method further calculates the generalized effective interaction with the RS Green's function by using RS eigenvalues in the T-matrix calculation through the particle-particle random phase approximation. The G RS T RS method provides significant improvements over one-shot methods G 0 T 0 and G 0 W 0 as demonstrated in calculations for GW100 and CORE65 test sets. It also systematically eliminates the dependence of G 0 T 0 on the choice of density functional approximations. For valence states, the G RS T RS method provides excellent accuracy, which is better than that of G 0 T 0 and G 0 W 0 . For core states, the G RS T RS method identifies correct peaks in the spectral function and significantly outperforms G 0 T 0 on core-level binding energies (CLBEs) and relative CLBEs.

Full Text

Duke Authors

Cited Authors

  • Li, J; Chen, Z; Yang, W

Published Date

  • July 2021

Published In

Volume / Issue

  • 12 / 26

Start / End Page

  • 6203 - 6210

PubMed ID

  • 34196553

Pubmed Central ID

  • PMC8341309

Electronic International Standard Serial Number (EISSN)

  • 1948-7185

International Standard Serial Number (ISSN)

  • 1948-7185

Digital Object Identifier (DOI)

  • 10.1021/acs.jpclett.1c01723

Language

  • eng