Data used in: Parametrizing group 4 semiconductors for the xTB method
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The GFN1-xTB method has been parametrized for periodic systems (Si, C, SiC) using particle swarm optimization.<br> The optimization has been done regarding the band structure along the \(L-\Gamma-X\) path.<br> Tries for the total energy are also included in the data set.<br> All calculations using xTB were done in DFTB+, calculations using DFT were done with FHI-aims. The archive contains: Multiple parameter optimizations for Si, C Band structure calculations on SiC, using parametrizations for Si and C Python scripts used for the optimizations This data was used for the bachelor thesis "Parametrizing group 4 semiconductors for the xTB method" by Jonas Müller.
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Zenodo创建时间：
2023-09-07
