ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Simplified models of the electronic structure

Date: 30.11.2009
Place: ICAMS, Ruhr-Universität Bochum, Germany

Georg Madsen

It will be shown how the calculation of energies and interatomic forces can be coarse grained. First through the introduction of the widely used density functional theory (DFT). Recent developments in local functionals including the kinetic energy density, so-called meta-generalized gradient approximations (MGGAs), are described. MGGAs can potentially give a consistent improvement over the local density and generalized gradient approximations. This is shown through studies of the relative stability of gold clusters and the closed shell dispersive interactions in Graphite. The coarse graining of DFT to parameterized tight binding (TB) models gives an order of magnitude in computational eciency. The development of TB models based on the second order expansion of the DFT energy and atomic orbital basis sets will be introduced. For more

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