First-principles theory of highly correlated electronic states in semiconductor spin qubits*

Point defects in wide-gap semiconductors are promising platforms for quantum sensing applications and quantum networks. We present a quantum embedding theory to describe highly correlated electronic states of point defects that are not addressable by conventional density functional theory. We describe the implementation of the method, built on the coupling of the Qbox (www.qboxcode.org/) and WEST (http://www.west-code.org) codes [1], and we demonstrate its accuracy and efficiency for the nitrogen-vacancy center in diamond and several other defects in diamond and SiC.

[1] N. L. Nguyen, H. Ma, M. Govoni, F. Gygi, and G. Galli, Physical Review Letters. 122, 237402 (2019).