First-principles studies of strongly correlated states in defect spin qubits in diamond. Issue 44 (21st October 2020)

• Record Type: Journal Article
• Authors: Ma, He; Sheng, Nan; Govoni, Marco; Galli, Giulia
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 44(2020)
• Page Start: 25522
• Page End: 25527
• Publication Date: 2020-10-21
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp04585c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Using a recently developed quantum embedding theory, we present first principles calculations of strongly correlated states of spin defects in diamond. Abstract : Using a recently developed quantum embedding theory, we present first-principles calculations of strongly correlated states of spin defects in diamond. Using this theory, effective Hamiltonians are constructed, which can be solved by classical and quantum computers; the latter promise a much more favorable scaling as a function of system size than the former. In particular, we report a study on the neutral group-IV vacancy complexes in diamond, and we discuss their strongly correlated spin-singlet and spin-triplet excited states. Our results provide valuable predictions for experiments aimed at optical manipulation of these defects for quantum information technology applications.