Challenges for density functional theory.
By A. Cohen, P. Mori-Sánchez, Weitao Yang. Chemical Reviews, 2012
2,255 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/ca3c79f122e5709152c8b695345778aa75b47148
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In Atomic and Molecular Physics, and Optics
- Neil Qiang Su
- Pavlo O. Dral
- Xin Xu
- Miguel A. L. Marques
- R. Ramakrishnan
- Silvana Botti
- Jonathan Schmidt
- Pedro Borlido
In Catalysis
In Materials Chemistry
- Pavlo O. Dral
- R. Ramakrishnan
- Neil Qiang Su
- Matthias Rupp
- Xin Xu
- Miguel A. L. Marques
- Silvana Botti
- Jonathan Schmidt
Citations in the corpus
- The XYG3 type of doubly hybrid density functionals (2016, methodology): “Energy-driven errors are usually more significant for conventional DFAs, which are now well recognized as fractional charge errors (delocalization errors)(75,79,80) and fractional spin errors (constancy errors).(75,79,81) It was found that evaluations of a DFA with densities from other DFAs marginal”
- Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations (2017, background): “Thus, ǫHOMO/ǫLUMO of the LOSC hamiltonian h0+∆h is the chemical potential for electron removal/addition and the HOMO–LUMO gap is the derivative gap, which are theoretical predictions of the fundamental gap in both finite molecules and bulk [3, 5, 10].”
- Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. (2015, background): “G4MP2 is widely considered to be on par with experimental uncertainties [36].”