Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 60: Poster Session III (Methods: Atomic and electronic structure; Methods: electronic structure theory; Methods: Molecular simulations and statistical mechanics; Methods: Sanning probe techniques; Methods: other (experimental); Methods: other (theory) )
O 60.2: Poster
Mittwoch, 24. März 2010, 17:45–20:30, Poster B2
Tight-Binding Parameterizations Derived from Density-Functional Calculations — •Alexander Urban1, Konstantin Weber1, Martin Reese2,3, Matous Mrovec2,3, Christian Elsässer2, and Bernd Meyer1 — 1Interdisziplinäres Zentrum für Molekulare Materialien ICMM, Universität Erlangen-Nürnberg — 2Fraunhofer-Institut für Werkstoffmechanik IWM, Freiburg — 3Institut für Zuverlässigkeit von Bauteilen und Systemen IZBS, Universität Karlsruhe
With the semiempirical Tight-Binding (TB) method it is possible to compute the electronic structure and total energy of systems with thousands of atoms. We present a straightforward method for the systematic derivation of TB parameters from first-principles DFT calculations of arbitrary model systems. Our method is conceptionally different from previous approaches [1] as it is based on a projection [2] of the fully converged wavefunction from a mixed-basis DFT computation onto an optimized minimal basis of atomic orbitals. The Slater-Koster tables are then calculated within that minimal basis using the fully converged DFT Hamiltonian. The electronic structures, total energies and forces resulting from derived TB models are compared to the DFT reference for different benchmark simulations.
[1] D. Porezag et al. Phys. Rev. B 51 (1995) 12947
[2] D. Sanchez-Portal et al. Sol. State Comm. 95 (1995) 685