Self-optimizing Kohn-Sham hybrid functional

Recent work using range-separated hybrid functionals has confirmed the importance of including long-range exchange in treatments of phenomena such as charge transfer reactions. Using a self-optimizing [1,2] form of the BNL [3] functional, we present results for structural, electronic, and thermochemical properties of a large set of molecules (including the G2 and G3 test sets). The success of this approach, as well as its ability to describe reaction barriers, will be discussed. \\[4pt] [1] T. Stein, L. Kronik, and R. Baer, JACS, 131 (8), 2818, 2009 \newline [2] T. Stein, H. Eisenberg, L. Kronik, and R. Baer, ``Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method'', Phys. Rev. Lett., in press. \newline [3] E. Livshits and R. Baer, PCCP, 9, 2932 , 2007