Ab initio theory of the nitrogen-vacancy center in diamond

Research output: Contribution to journalReview article

8 Citations (Scopus)


The nitrogen-vacancy (NV) center in diamond is a solid-state defect qubit with favorable coherence time up to room temperature, which could be harnessed in several quantum-enhanced sensor and quantum communication applications, and has a potential in quantum simulation and computing. The quantum control largely depends on the intricate details about the electronic structure and states of the NV center, the radiative and nonradiative rates between these states, and the coupling of these states to external spins, electric, magnetic, and strain fields, and temperature. This review shows how first-principles calculations contributed to understanding the properties of the NV center and briefly discusses the issues to be solved toward the full ab initio description of solid-state defect qubits.

Original languageEnglish
Publication statusAccepted/In press - 2019


  • density functional theory
  • electron-phonon coupling
  • nitrogen-vacancy center
  • solid-state defect quantum bits
  • theory

ASJC Scopus subject areas

  • Biotechnology
  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Electrical and Electronic Engineering

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