The Spin-MInt algorithm is proven symplectic for general K electronic states via explicit verification of the condition MJM^T = J on the coadjoint orbit of the su(K) Lie-Poisson algebra.
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2 Pith papers cite this work. Polarity classification is still indexing.
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DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
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On the Symplectic Propagation of the Spin-MInt Algorithm for Non-Adiabatic Quantum Dynamics
The Spin-MInt algorithm is proven symplectic for general K electronic states via explicit verification of the condition MJM^T = J on the coadjoint orbit of the su(K) Lie-Poisson algebra.
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Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics
DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.