New hybrid functionals for ab-initio calculations of properties of solids

This presentation will address our current efforts to develop more accurate exchange-correlation functionals for Density Functional Theory. The functional to be discussed is a screened Coulomb potential exchange hybrid called \textbf{HSE} [1], which is particularly suited for calculations in solids because it is much faster than regular hybrids and can also be used in metals and systems with negligble band gaps. \textbf{HSE} yields an important improvement in band gap estimates [2] compared to \textbf{LDA}, \textbf{GGAs}, and meta-\textbf{GGAs.} We will also present applications to transition metal oxides, silicon phase transitions and defects [3], and other problems where electron localization seems to play a crucial role [4]. \newline \newline [1] J. Heyd, G. E. Scuseria, and M. Ernzerhof, \textit{J. Chem. Phys.} \textbf{118}, 8207 (2003); J. Heyd and G. E. Scuseria, \textit{J. Chem. Phys.} \textbf{120}, 7274 (2004); J. Heyd and G. E. Scuseria, \textit{J. Chem. Phys.} \textbf{121}, 1187 (2005). \newline [2] J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, \textit{J. Chem. Phys.} \textbf{128}, 174101 (2005); J. E. Peralta, J. Heyd, G. E. Scuseria, and R. L. Martin, Phys. Rev. \textbf{B 74}, 073101 (2006). \newline [3] E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins, Phys. Rev. B \textbf{74}, 121102(R) (2006). \newline [4] I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B \textbf{73}, 045104 (2006).