A dual-cutoff machine-learned potential for condensed organic systems obtained via uncertainty-gu...

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A machine-learning framework for accelerating spin-lattice relaxation simulations

V Briganti, A Lunghi - arxiv preprint arxiv:2410.08912, 2024 - arxiv.org
Molecular and lattice vibrations are able to couple to the spin of electrons and lead to their
relaxation and decoherence. Ab initio simulations have played a fundamental role in …
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