Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.

By Jochen Heyd, Juan E. Peralta, Gustavo E. Scuseria, Richard L. Martin. Journal of Chemical Physics, 2005

1,769 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/6643a5e9d291136f5b54b1faa52b1eb97ccbeefc

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In Atomic and Molecular Physics, and Optics

1. Roberto Peverati
2. Donald G. Truhlar
3. A. Floris
4. B. Himmetoḡlu
5. N. Nettelmann
6. M. Cococcioni
7. Stephan Kümmel
8. Pragya Verma

In Materials Chemistry

1. A. Castellanos-Gómez
2. Roberto Peverati
3. G. Steele
4. Herre S. J. van der Zant
5. M. Buscema
6. Jinlong Yang
7. Donald G. Truhlar
8. Pragya Verma

Citations in the corpus

• Hubbard‐corrected DFT energy functionals: The LDA+U description of correlated systems (2013, methodology): “A more accurate estimate of the band gap of these materials has been obtained using SIC and hybrid functionals [180–182] or with the GW approach based on an LDA [183, 184] or a EXX [185] ground state.”
• Status and Challenges of Density Functional Theory (2020, methodology): “As expected, the local functionals except HLE16 and HLE17 give large errors for band gaps in the SBG31 database and the hybrid functionals reduce the errors significantly, with all of the five SX functionals giving MUE ≤ 0.4 eV.”