Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations
By Chen Li, Xiao Zheng, Neil Qiang Su, Weitao Yang. 2017
152 citations recorded by the source corpus.
The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a localized orbital scaling correction (LOSC) framework, which unifies our previously proposed global and local scaling approaches. The LOSC framework accurately characterizes the distributions of global and local fractional electrons, and is thus capable of correcting system energy, energy derivative and electron density in a self-consistent and size-consistent manner. The LOSC-DFAs lead to systematically improved results, including the dissociation of cationic species, the band gaps of molecules and polymer chains, the energy and density changes upon electron addition and removal, and photoemission spectra.
Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Spectroscopy
View Paper: https://www.semanticscholar.org/paper/7dfedf0a78639d4339242524fc081b89417e7438
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In Atomic and Molecular Physics, and Optics
- Pragya Verma
- Donald G. Truhlar
- Roberto Peverati
- Yan Zhao
- Stefan Grimme
- M. Head‐Gordon
- Narbe Mardirossian
- Robert O. Jones
In Catalysis
In Spectroscopy
Citations in the corpus
- Pushing the frontiers of density functionals by solving the fractional electron problem (2021, unknown): “G21EA [6] G21IP [16] DIPCS10 [2] GMTKN55 (Kr+) [62] W4-11 [3]”
- Status and Challenges of Density Functional Theory (2020, background): “A specific fundamental source of error in KS-DFT is delocalization, which is sometimes considered to be the same as self-interaction error (because the self-interaction of electrons promotes excessive spreading over multiple centers), but it should probably be considered to be different [7].”