ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Tight-binding parameters from DFT calculations

Date: 07.12.2009
Place: Computer Chemie Centrum Friedrich-Alexander Universität Erlangen-Nürnberg, Germany

Bernd Meyer, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nürnberg, Germany

With the semiempirical Tight-Binding (TB) method it is possible to compute the electronic structure and total energy of systems with thousands of atoms. After a short introduction into the TB method, a straight forward procedure for a systematic derivation of TB parameters from rst-principles DFT calculations of arbitrary model systems will be presented. The method is based on a projection of fully converged (with respect to basis set size) wavefunctions from plane-wave-based 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. To demonstrate the high quality of the derived TB parameterizations results for the electronic structure for di erent benchmark calculations will be compared to DFT reference data.

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