Extension of the element parameter set for ultra-fast excitation spectra calculation (sTDA-xTB)
作者： Jakob Seibert , Jana Pisarek , Sarah Schmitz , Christoph Bannwarth , Stefan Grimme
DOI: 10.1080/00268976.2018.1510141
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摘要: The extension of the parameter set for an ultra-fast electronic excitation spectra calculation is presented. semiempirical theory based on a tight-binding approach, called extended tight-bindin...
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