PEACE: Covariant learning of nonadiabatic manifolds with parity-resolved Hamiltonians
Nonadiabatic molecular dynamics provides mechanistic insight into light-driven processes and informs the design of molecules and materials for solar energy conversion, photocatalysis and photo switching. Accurately describing these processes requires a representation that respects electronic symmetry and consistently r...
Rong-Zhi Gao, Shu-Guang Chen, Yang Zhou et al.
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