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arXiv · 2605.04294

Spin Dynamics from Atomistic Quantum Simulations

Enrico Drigo·Marquis M. McMillan·Benjamin Pingault·Yinan Dong·F. Joseph Heremans·David D. Awschalom·Giulia Galli
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Abstract

Optically active solid-state spin defects are promising candidates for quantum applications, however a unified theoretical framework to predict their spin dynamics at high temperatures is not yet available. Here, using Kubo linear--response theory, we derive expressions of spin-lattice and decoherence times \(T_1\) and \(T_2\) in terms of correlation functions of spin--lattice couplings. We then evaluate \(T_1\) and \(T_2\) from molecular dynamics and spin--lattice interaction time--series generated by state--of--the--art machine learning models trained on {\it ab--initio} data. Finally we measure \(T_1\) times for the NV center in diamond and compare experimental and theoretical results, showing excellent agreement.

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Enrico Drigo, Marquis M. McMillan, Benjamin Pingault, Yinan Dong, F. Joseph Heremans, David D. Awschalom, Giulia Galli. 2026-05-05. Spin Dynamics from Atomistic Quantum Simulations. https://arxiv.org/abs/2605.04294

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