Abstract:
A physico-mathematical toolkit for parameterizing the self-consisted charge density functional tight binding (SCC DFTB) has been developed by improving the algorithm for creating a new set of Slater–Koster basis functions. The purpose of the toolkit development is to increase the accuracy of theoretical prediction of the physical properties of nanostructures. The effectiveness of the improved parameterization algorithm of the SCC DFTB method is demonstrated by the example of copper oxide (CuO). The obtained set of Slater-Koster basic functions demonstrates clear advantages over the well-known matsci-0-3 set: more accurate reproduction of the metric parameters of the crystal lattice (lengths of interatomic bonds and translation vectors) based on comparison with reliable experimental data; correspondence between the calculated and experimentally established band gap; correspondence of the calculated electrical conductivity of the crystal to experimental data.
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