Modeling color centers in diamond is more complex than you would expect. We compare two calculation strategies and reflect on the computational cost involved in these DFT calculations. Although we show that it is not possible to accurately determine the exact position (no matter the level of theory), the shift of the ZPL under hydrostatic pressure is however extremely robust. We also show that even for very large supercells, Gamma-only calculations are insufficient.

#DFT #Diamond #FrugalComputing #QuATOMs
https://authors.elsevier.com/a/1n0TR3IYYl2jnW

#PhDposition 🚨 at UHasselt (BE) #QuATOMs group.

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