On the prediction of band gaps from hybrid functional theory

By J. Muscat, A. Wander, N. Harrison. 2001

733 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/e06e481c2329b4cba4bacb6460ce8fc1fea517b8

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Roberto Peverati
2. Donald G. Truhlar
3. Stephan Kümmel
4. Leeor Kronik
5. Stefan Grimme
6. Robert O. Jones
7. M. Head‐Gordon
8. Yan Zhao

In Electronic, Optical and Magnetic Materials

1. Leeor Kronik
2. Donald G. Truhlar
3. Stephan Kümmel

In Materials Chemistry

1. Roberto Peverati
2. Donald G. Truhlar
3. Leeor Kronik
4. Stephan Kümmel
5. Stefan Grimme
6. Robert O. Jones
7. Yan Zhao
8. M. Head‐Gordon

Citations in the corpus

• Orbital-dependent density functionals: Theory and applications (2008, methodology): “For silicon, in particular, the detailed band structure predicted by B3LYP is in outstanding agreement with that obtained from much more sophisticated and computationally intensive GW and quantum Monte Carlo calculations Muscat et al., 2001 .”
• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, background): “Understanding the use of DFT for band gap prediction has a long history [189] and is of great practical importance [38,151,190,191].”