A new active space selection scheme, TNASS, ranks orbital subsets by Rényi-2 entanglement entropy computed from a matrix product state, and selects lower-energy active spaces for BeO and BN than HOMO/LUMO or single-orbital-entropy baselines.
Multi- region entanglement in locally scrambled quantum dynamics
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TNASS: Tensor Network Active Space Selection with the Entanglement Feature
A new active space selection scheme, TNASS, ranks orbital subsets by Rényi-2 entanglement entropy computed from a matrix product state, and selects lower-energy active spaces for BeO and BN than HOMO/LUMO or single-orbital-entropy baselines.