A density difference based analysis of orbital-dependent exchange-correlation functionals

@article{Grabowski2013ADD,
  title={A density difference based analysis of orbital-dependent exchange-correlation functionals},
  author={Ireneusz Grabowski and Andrew M. Teale and Eduardo Fabiano and Szymon Śmiga and Adam Buksztel and Fabio Della Sala},
  journal={Molecular Physics},
  year={2013},
  volume={112},
  pages={700 - 710}
}
We present a density difference based analysis for a range of orbital-dependent Kohn–Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave function calculations. Particular attention is paid to the quality of approximations to the exchange-only optimised effective potential (OEP) approach: we consider both the localised Hartree–Fock as well as the Krieger–Li–Iafrate methods. Analysis of density… 
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22 Citations

22 Citations

The Correlation Effects in Density Functional Theory Along the Dissociation Path
Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method.
TLDR
It is found that a composite approach, named OEP2-SOSh, based on a post-SCF rescaling of the correlation energy can yield high accuracy for many properties, being comparable with the most accurate OEP procedures previously reported in the literature but at substantially reduced computational effort.
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method.
TLDR
An orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method that improves the accuracy of electron affinities and restores the meaning of the LUMO orbital energy as being connected to a neutral excitation energy.
A note on the accuracy of KS-DFT densities.
TLDR
Some density functional approximations outperform some wave function methods and Kohn-Sham density functionals, suggesting that the KS determinant could be a better starting point for some kinds of correlated calculations.
Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method.
TLDR
The present RS-OEP2 method gives a LUMO energy which physically corresponds to a neutral excitation energy and gives local exchange-correlation potentials which are reasonably good approximations to the corresponding Kohn-Sham quantities.
Accurate Kohn–Sham ionization potentials from scaled‐opposite‐spin second‐order optimized effective potential methods
TLDR
This article investigates the performance of some advanced OEP methods, with special emphasis on the recently proposed scaled‐opposite‐spin OEP functional, and analyzes the impact of the so‐called HOMO condition on the final quality of the H OMO energy.
Global hybrids from the semiclassical atom theory satisfying the local density linear response.
TLDR
Testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP).
Accurate density functional made more versatile.
TLDR
The present exchange-correction functional, which incorporates the TM technique of the exchange hole model combined with the slowly varying density correction, can achieve broad applicability, being able to solve difficult solid-state problems.
The ab initio density functional theory applied for spin-polarized calculations.
TLDR
The results have revealed that OEP2-sc can provide accurate results, being competitive to the orbital-optimized MP2 method and, unlike the case of double-hybrid functionals, this relatively good performance is not based on an error cancellation effect.
Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?
TLDR
Analysis of electron densities in bonding regions is found to be important for the evaluation of functionals for chemical systems and for hybrid generalized gradient approximation functionals developed since the year 2000.
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