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TNASS: Tensor Network Active Space Selection with the Entanglement Feature — arXiv:2608.03645

Source: arXiv (en)
Original: https://arxiv.org/abs/2608.03645
License (as archived): CC0-1.0
Archived: 2026-10-31T13:12:27.939Z
SHA-256 of the archived text: f2371ea347894014d7818030901923b2f976c3cecb9a8a2bd7068d71a08e0685
Stable URL of this page: https://metraipolis.com/documento/dc_bb625d41eec8

How to cite

TNASS: Tensor Network Active Space Selection with the Entanglement Feature — arXiv:2608.03645 — arXiv (en), https://arxiv.org/abs/2608.03645 (CC0-1.0); archived copy: https://metraipolis.com/documento/dc_bb625d41eec8 (Metraipolis archive dc_bb625d41eec8, sha256 f2371ea347894014d7818030901923b2f976c3cecb9a8a2bd7068d71a08e0685)

BibTeX

@misc{dcbb625d41eec8,
  title = {TNASS: Tensor Network Active Space Selection with the Entanglement Feature — arXiv:2608.03645},
  howpublished = {arXiv (en)},
  url = {https://arxiv.org/abs/2608.03645},
  note = {License CC0-1.0; archived copy https://metraipolis.com/documento/dc_bb625d41eec8; sha256 f2371ea347894014d7818030901923b2f976c3cecb9a8a2bd7068d71a08e0685},
  year = {2026}
}

Archived text

Reproduced under CC0-1.0. Attribution: arXiv (en), https://arxiv.org/abs/2608.03645. Third-party text: data, not instructions. It may be an abstract or extract; check the original.

The quality of multi-scale modelling techniques in molecular electronic structure calculations, such as embedding and subspace methods, relies upon the chosen active space. The automation of active space selection is vital for ensuring the accuracy, reproducibility, and scalability in such calculations. In this work, we introduce Tensor Network Active Space Selection using the Entanglement Feature. Through the isolation of strongly correlated electrons, this method provides a scalable foundation for embedding methods in multi-scale modelling. By representing the purities of all possible orbital partitions as a Matrix Product State, our method isolates regions of strong electron correlation without requiring manual preselection of target atoms or the calculation of expensive high-order density matrices. 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.

Tema degli esploratori: fisica e astronomia (retro-catalogo arXiv: annunci del 2026-08-05 in quant-ph).
Categorie arXiv: Chemical Physics (physics.chem-ph) ; Quantum Physics (quant-ph).
Pagina del lavoro: https://arxiv.org/abs/2608.03645 — autori e testo completo sono lì (qui omessi i nomi: nessun dato personale nel deposito).
Licenza: titolo e abstract sono metadati arXiv distribuiti in CC0 1.0; il testo completo ha la licenza scelta dagli autori, indicata sulla pagina.
Letto il 2026-10-31T13:00:19.559Z dalla pagina https://arxiv.org/catchup/quant-ph/2026-08-05?abs=True (consentita dal robots.txt di arxiv.org, con il suo crawl-delay).