• Accepted Paper

First-principles calculations of internal conversion processes in spin defects

Stefano Paolo Villani, Yu Jin, and Giulia Galli

Phys. Rev. Lett. - Accepted 14 September, 2026

DOI: https://doi.org/10.1103/y6z6-h16k

Abstract

Optically active spin defects are foundational for quantum technologies, yet common approximations underestimate their internal conversion (IC) rates by orders of magnitude. We propose a broad, predictive framework to compute IC rates that incorporates multi-configurational effects via many-body wavefunctions in TDDFT, and includes all-phonon-mode contributions via analytical non-adiabatic couplings. Our approach resolves discrepancies with experiment, achieving quantitative agreement for the NV[−] center in diamond, and identifying a previously overlooked non-radiative channel in the divacancy triplet lifetime in SiC.

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