Optical properties of a diamond NV color center from capped embedded multiconfigurational correlated wavefunction theory

Martirez, John Mark P.

doi:10.1038/s41524-026-01987-1

Title: Optical properties of a diamond NV color center from capped embedded multiconfigurational correlated wavefunction theory

Journal Article · Fri Feb 06 00:00:00 UTC 2026 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-026-01987-1 · OSTI ID:3017853

^[1]

Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)

Diamond defects are among the most promising qubits. Modeling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density functional embedding theory (capped-DFET) with the multiconfigurational n-electron valence second-order perturbation theory to characterize the electronic excitation energies for different spin manifolds of the well-characterized negatively charged substitutional N defect adjacent to a vacancy (V_C) in diamond (N_CV_C⁻). We successfully reproduce vertical excitation energies for both triplet and singlet states of N_CV_C⁻ with errors < 0.1 eV. Unlike other embedding methods, capped-DFET exhibits robust predictions that are approximately independent of the embedded cluster size: it only requires a cluster to contain the defect atoms and their nearest neighbors (as small as a 40-atom capped cluster). Furthermore, our method is free from slowly converging Coulomb interactions between charged defects, and thus also only weakly dependent on supercell size.

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Research Organization:: Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-09CH11466

OSTI ID:: 3017853

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 12; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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