First-Principles Calculations of Internal Conversion Processes in Spin Defects
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Updated: Nov 2, 2026

Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope
Published on: May 28, 2016
Stefano Paolo Villani1, Yu Jin1,2, Giulia Galli1,3,4
1University of Chicago, Pritzker School of Molecular Engineering, Chicago, Illinois 60637, USA.
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 multiconfigurational effects via many-body wave functions in time-dependent density functional theory (TDDFT) and includes all-phonon-mode contributions via analytical nonadiabatic couplings. Our approach resolves discrepancies with experiment, achieving quantitative agreement for the NV^{-} center in diamond and identifying a previously overlooked nonradiative channel in the divacancy triplet lifetime in SiC.
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