An information-theoretic DII framework extracts low-dimensional nuclear modes governing conical intersection access and non-radiative decay from high-dimensional nonadiabatic dynamics simulations across multiple molecular systems.
Physical Review Letters , volume = 108, number = 5, pages =
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Bayesian optimization with Gaussian processes unifies minimization, single-point saddle searches, and double-ended path searches on potential energy surfaces through a shared six-step surrogate loop using derivative observations and inverse-distance kernels.
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