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Isabelle Heuzé

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Preprint Aug 2026

TNASS: Tensor Network Active Space Selection with the Entanglement Feature

The results demonstrate that this approach leads to lower ground state energies and more accurate dipole moments than other fully automated selection schemes such as those based solely on single-orbital entropy or the selection of spatial orbitals around the HOMO/LUMO gap.

Angus Mingare, Isabelle Heuzé, Peter V. Coveney · 0 citations