Data used in: Parametrizing group 4 semiconductors for the xTB method
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https://zenodo.org/record/8326624
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资源简介：
The GFN1-xTB method has been parametrized for periodic systems (Si, C, SiC) using particle swarm optimization.
The optimization has been done regarding the band structure along the \(L-\Gamma-X\) path.
Tries for the total energy are also included in the data set.
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.
创建时间：
2023-09-09
