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Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies.

Publication ,  Journal Article
Li, J; Jin, Y; Su, NQ; Yang, W
Published in: The Journal of chemical physics
April 2022

We applied localized orbital scaling correction (LOSC) in Bethe-Salpeter equation (BSE) to predict accurate excitation energies for molecules. LOSC systematically eliminates the delocalization error in the density functional approximation and is capable of approximating quasiparticle (QP) energies with accuracy similar to or better than GW Green's function approach and with much less computational cost. The QP energies from LOSC, instead of commonly used G0W0 and evGW, are directly used in BSE. We show that the BSE/LOSC approach greatly outperforms the commonly used BSE/G0W0 approach for predicting excitations with different characters. For the calculations of Truhlar-Gagliardi test set containing valence, charge transfer, and Rydberg excitations, BSE/LOSC with the Tamm-Dancoff approximation provides a comparable accuracy to time-dependent density functional theory (TDDFT) and BSE/evGW. For the calculations of Stein CT test set and Rydberg excitations of atoms, BSE/LOSC considerably outperforms both BSE/G0W0 and TDDFT approaches with a reduced starting point dependence. BSE/LOSC is, thus, a promising and efficient approach to calculate excitation energies for molecular systems.

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Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

April 2022

Volume

156

Issue

15

Start / End Page

154101

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Li, J., Jin, Y., Su, N. Q., & Yang, W. (2022). Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies. The Journal of Chemical Physics, 156(15), 154101. https://doi.org/10.1063/5.0087498
Li, Jiachen, Ye Jin, Neil Qiang Su, and Weitao Yang. “Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies.The Journal of Chemical Physics 156, no. 15 (April 2022): 154101. https://doi.org/10.1063/5.0087498.
Li J, Jin Y, Su NQ, Yang W. Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies. The Journal of chemical physics. 2022 Apr;156(15):154101.
Li, Jiachen, et al. “Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies.The Journal of Chemical Physics, vol. 156, no. 15, Apr. 2022, p. 154101. Epmc, doi:10.1063/5.0087498.
Li J, Jin Y, Su NQ, Yang W. Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies. The Journal of chemical physics. 2022 Apr;156(15):154101.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

April 2022

Volume

156

Issue

15

Start / End Page

154101

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences