Gali, AdamJanzén, ErikDeák, PéterKresse, GeorgKaxiras, Efthimios2019-09-202009Gali, Adam, Erik Janzén, Péter Deák, Georg Kresse, and Efthimios Kaxiras. 2009. “Theory of Spin-Conserving Excitation of theN−V−Center in Diamond.” Physical Review Letters 103 (18). https://doi.org/10.1103/physrevlett.103.186404.0031-90071079-71141092-0145http://nrs.harvard.edu/urn-3:HUL.InstRepos:41384120The negatively charged nitrogen-vacancy defect in diamond is an important atomic-scale structure that can be used as a qubit in quantum computing and as a marker in biomedical applications. Its usefulness relies on the ability to optically excite electrons between well-defined gap states, which requires a clear and detailed understanding of the relevant states and excitation processes. Here we show that by using hybrid density-functional-theory calculations in a large supercell we can reproduce the zero-phonon line and the Stokes and anti-Stokes shifts, yielding a complete picture of the spin-conserving excitation of this defect.en-USJournal Article2019-09-2010.1103/PhysRevLett.103.186404