Regensburg 2010 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 10: Methods: Electronic structure theory & Methods: other (theory)

O 10.3: Vortrag

Montag, 22. März 2010, 15:30–15:45, H31

Using the kinetic energy density in local density functionals — •Georg Madsen¹, Lara Ferrighi², and Bjork Hammer² — ¹ICAMS, Ruhr Universität Bochum, Germany — ²Department of Physics and Astronomy, Aarhus University, Denmark

Recent developments in local functionals including the kinetic energy density, so-called meta-generalized gradient approximations (MGGAs), are described. It is shown how MGGAs can solve the long-standing problem of the cross over between 2D and 3D structure for cationic and anionic gold clusters. The MGGAs stronger tendency towards 3D structures lies in their smaller gradient enhancement, but contrary to GGAs with smaller gradient enhancements, MGGAs do not overestimate the atomization energy. Furthermore, we find that closed shell interactions are fingerprinted in the kinetic energy density and that MGGAs have enough flexibility to treat correctly both the covalent and the dispersive interactions in layered solids such as Graphite, h-BN and MoS₂. It is shown how MGGAs thereby potentially can give a consistent improvement over the GGAs for the adsorption on metal surfaces.
Ferrighi, Hammer, Madsen, J. Am. Chem. Soc. 2009, 131, 10605
Madsen, Ferrighi, Hammer, J. Phys. Chem. Lett.