Nitrogen Vacancy Center in Diamond

Negatively charged Nitrogen-Vacancy (NV) center in diamond is an important spin-defect for emergent quantum technologies. As diamond has high Debye temperature, even at 0 K, zero-point motion significantly renormalize the electronic properties. Recently we showed that quantum vibronic stemming from the ground state vibrations effects significantly renormalize the single-particle NV-defect levels and vertical excitation eneries, see the reference below. In this tutorial we will learn how to calculate such renormalizations using stochastic methods.

See also

[1] Arpan Kundu and Giulia Galli, “Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond”, J. Phys. Chem. Lett., 15, 802 (2024).

Paper Link: https://pubs.acs.org/doi/10.1021/acs.jpclett.3c03269

ArXiv Link: https://arxiv.org/abs/2401.06745

• Phonon Renormalizations of Vertical Excitation Energies
  • 2.1 PhonoPy to PyEPFD conversion
  • 2.2 Generating Stochastically Displaced Configurations
  • 2.3 Converting XYZ files into a Quantum Espresso Input Deck
  • 2.4 Phonon Renormalizations Single-Particle Levels
  • 2.5 Phonon Renormalizations of Many-Body States