Quantum embedding methods for correlated excited states of point defects: Case studies and challenges

A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge for computational methods, since Kohn-Sham density-functional...

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Veröffentlicht in:	arXiv.org 2022-03
Hauptverfasser:	Muechler, Lukas, Badrtdinov, Danis I, Hampel, Alexander, Cano, Jennifer, Rösner, Malte, Dreyer, Cyrus E
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Diamonds Dimers Electron states Embedding Impurities Iron Material properties Methods Nitrogen Physics - Materials Science Point defects Wurtzite
Online-Zugang:	Volltext
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