Computational spectroscopy for point defects

First-principles calculations based on density functional theory (DFT) play a crucial role in the identification and characterization of point defects in materials. However, the miniaturization of devices, use of new types of semiconducting and wide-band-gap materials in electronics, and advancement of quantum technologies motivates the further development of computational methods for defects. Specifically, the utility of such calculations can be enhanced by: (i) improving the general quantitative accuracy of the methods, (ii) increasing the range of defect properties that can be addressed, and (iii) including aspects that make calculations more directly comparable to experiment. This talk will discuss several examples of recent theoretical developments aimed at each of these directions. I will give an overview of methodologies for determining experimentally observable properties based on radiative and nonradiative defect-related transitions, including how the effects of temperature can be included for direct comparison to electrical measurements, and how these properties relate to defects for quantum technologies. Also, I will discuss how quantum embedding has emerged as a promising way of combining DFT with many-body methods for correlated excited states of defects.