(334c) New Density Functionals Applied to Old Problems

Scuseria, G. E., Rice University

This presentation will address our current efforts to develop more accurate exchange-correlation functionals for Density Functional Theory. The main functional to be discussed is a screened Coulomb potential exchange hybrid called HSE [1,2], which is particularly suited for calculations in solids [3] because is much faster than regular hybrids and can also be used in metals and systems with negligble band gaps. HSE was initially developed to reproduce thermochemical PBEh (hybrid) results for molecules. However, it has found an important niche in applications to solids. In particular, we will discuss the significant improvement in band gap estimates [4] that this functional yields compared to LDA, GGAs, and meta-GGAs and also present applications to transition metal oxides, silicon phase transitions and defects, and other problems where electron localization seems to play a crucial role [5].

[1] J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).

[2] J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274 (2004).

[3] J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2005).

[4] J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. 128, 174101 (2005).

[5] K. N. Kudin, G. E. Scuseria, and R. L. Martin, Phys. Rev. Lett. 89, 266402 (2002).