Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach.

Journal Article (Journal Article)

Molecular quasiparticle and excitation energies determine essentially the spectral characteristics measured in various spectroscopic experiments. Accurate prediction of these energies has been rather challenging for ground-state density functional methods, because the commonly adopted density function approximations suffer from delocalization error. In this work, by presuming a quantitative correspondence between the quasiparticle energies and the generalized Kohn-Sham orbital energies, and employing a previously developed global scaling correction approach, we achieve substantially improved prediction of molecular quasiparticle and excitation energies. In addition, we also extend our previous study on temporary anions in resonant states, which are associated with negative molecular electron affinities. The proposed approach does not require any explicit self-consistent field calculation on the excited-state species, and is thus highly efficient and convenient for practical purposes.

Full Text

Duke Authors

Cited Authors

  • Yang, X; Zheng, X; Yang, W

Published Date

  • January 2020

Published In

Volume / Issue

  • 8 /

Start / End Page

  • 588808 -

PubMed ID

  • 33425848

Pubmed Central ID

  • PMC7793789

Electronic International Standard Serial Number (EISSN)

  • 2296-2646

International Standard Serial Number (ISSN)

  • 2296-2646

Digital Object Identifier (DOI)

  • 10.3389/fchem.2020.588808


  • eng