Skip to main content
Journal cover image

Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies.

Publication ,  Journal Article
Li, J; Golze, D; Yang, W
Published in: Journal of chemical theory and computation
November 2022

We apply the renormalized singles (RS) Green's function in the Bethe-Salpeter equation (BSE)/GW approach to predict accurate neutral excitation energies of molecular systems. The BSE calculations are performed on top of the GRSWRS method, which uses the RS Green's function also for the computation of the screened Coulomb interaction W. We show that the BSE/GRSWRS approach significantly outperforms BSE/G0W0 for predicting excitation energies of valence, Rydberg, and charge-transfer (CT) excitations by benchmarking the Truhlar-Gagliardi set, Stein CT set, and an atomic Rydberg test set. For the Truhlar-Gagliardi test set, BSE/GRSWRS provides comparable accuracy to time-dependent density functional theory (TDDFT) and is slightly better than BSE starting from eigenvalue self-consistent GW (evGW). For the Stein CT test set, BSE/GRSWRS significantly outperforms BSE/G0W0 and TDDFT with the accuracy comparable to BSE/evGW. We also show that BSE/GRSWRS predicts Rydberg excitation energies of atomic systems well. Besides the excellent accuracy, BSE/GRSWRS largely eliminates the dependence on the choice of the density functional approximation. This work demonstrates that the BSE/GRSWRS approach is accurate and efficient for predicting excitation energies for a broad range of systems, which expands the applicability of the BSE/GW approach.

Duke Scholars

Altmetric Attention Stats
Dimensions Citation Stats

Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

November 2022

Volume

18

Issue

11

Start / End Page

6637 / 6645

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Li, J., Golze, D., & Yang, W. (2022). Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies. Journal of Chemical Theory and Computation, 18(11), 6637–6645. https://doi.org/10.1021/acs.jctc.2c00686
Li, Jiachen, Dorothea Golze, and Weitao Yang. “Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies.Journal of Chemical Theory and Computation 18, no. 11 (November 2022): 6637–45. https://doi.org/10.1021/acs.jctc.2c00686.
Li J, Golze D, Yang W. Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies. Journal of chemical theory and computation. 2022 Nov;18(11):6637–45.
Li, Jiachen, et al. “Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies.Journal of Chemical Theory and Computation, vol. 18, no. 11, Nov. 2022, pp. 6637–45. Epmc, doi:10.1021/acs.jctc.2c00686.
Li J, Golze D, Yang W. Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies. Journal of chemical theory and computation. 2022 Nov;18(11):6637–6645.
Journal cover image

Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

November 2022

Volume

18

Issue

11

Start / End Page

6637 / 6645

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry