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

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

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 functi...

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Bibliographic Details
Main Authors: Xiaolong Yang, Xiao Zheng, Weitao Yang
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-12-01
Series:Frontiers in Chemistry
Subjects:
density functional theory
delocalization error
scaling correction approach
quasiparticle energies
electronic excitation energies
electron affinity
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2020.588808/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2020.588808/full

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