Semiempirical hybrid density functional with perturbative second-order correlation.

By Stefan Grimme. Journal of Chemical Physics, 2006

2,893 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/afca6dde9a50502d760105c6e219bf3a64068e69

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In Atomic and Molecular Physics, and Optics

1. Roberto Peverati
2. Donald G. Truhlar
3. Stephan Kümmel
4. Leeor Kronik
5. T. Thonhauser
6. Frank Neese
7. Kyuho Lee
8. Elsebeth Schröder

In Spectroscopy

1. Dimitrios A. Pantazis
2. M. Orio
3. Roberto Peverati
4. Donald G. Truhlar
5. Frank Neese
6. Xin Xu
7. Leeor Kronik
8. Neil Qiang Su

Citations in the corpus

• Orbital-dependent density functionals: Theory and applications (2008, methodology): “Finally, we note the recent work of Grimme 2006 , who proposed hybridization of a perturbation theory approach, presented in Sec.”
• Density functional theory (2009, methodology): “For this reason, the efficiency and simplicity of the HF method are offset by poor performance for systems of relevance to bioinorganic chemistry.”
• The XYG3 type of doubly hybrid density functionals (2016, methodology): “(29), is used to perform the SCF calculation to generate orbitals and density in the B2PLYP family of functionals.(87) All these three types of DH functionals invoke no self-consistency, as contrasted with the orbitaloptimized DH functional (OO-DH),(161) where the MP2 term must then be evaluated in ”