Nonadiabatic electron-ion dynamics in nitrogen-vacancy centers in diamond

Andre Schleife, University of Illinois at Urbana-Champaign

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The negatively charged nitrogen-vacancy center in diamond has been considered as potential candidates for solid-state qubits due to the possibility to individually manipulate charged states for preparing and reading out operations. However, the instability and intricate dynamical charge transitions to the other kinds of nitrogen-vacancy centers are not completely understood.

By using different charged projectiles, we aim to perform accurate dynamical simulations of projectiles propagating through nitrogen-vacancy centers and calculate the dynamical properties of the center states occupation number. We currently use an implementation of ion-electron dynamics available in the Qbox/Qb@ll code, a highly parallel implementation of the Ehrenfest dynamics, and successfully characterized charged transfer under ion irradiation within prior Blue Waters allocations.

We aim to extend the current implementation of ion dynamics to account for electron projectiles and perform simulations of projectile-vacancy interactions for both electrons and charged ion projectiles. This study could estimate quantitative properties of the nitrogen-vacancy centers transitions and verify the existence of possible intermediate electronic states that are experimentally inaccessible.