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Quantum-Classical Fragmentation with the Effective Fragment Molecular Orbital Method — arXiv:2609.19045

Source: arXiv (en)
Original: https://arxiv.org/abs/2609.19045
License (as archived): CC0-1.0
Archived: 2026-10-15T17:18:34.088Z
SHA-256 of the archived text: 2285e1582a6210eb3d265e58a6bd19c83b2e9aebaf7f6309ed6f9d1eb968bfdf
Stable URL of this page: https://metraipolis.com/documento/dc_ef1e044312fc

How to cite

Quantum-Classical Fragmentation with the Effective Fragment Molecular Orbital Method — arXiv:2609.19045 — arXiv (en), https://arxiv.org/abs/2609.19045 (CC0-1.0); archived copy: https://metraipolis.com/documento/dc_ef1e044312fc (Metraipolis archive dc_ef1e044312fc, sha256 2285e1582a6210eb3d265e58a6bd19c83b2e9aebaf7f6309ed6f9d1eb968bfdf)

BibTeX

@misc{dcef1e044312fc,
  title = {Quantum-Classical Fragmentation with the Effective Fragment Molecular Orbital Method — arXiv:2609.19045},
  howpublished = {arXiv (en)},
  url = {https://arxiv.org/abs/2609.19045},
  note = {License CC0-1.0; archived copy https://metraipolis.com/documento/dc_ef1e044312fc; sha256 2285e1582a6210eb3d265e58a6bd19c83b2e9aebaf7f6309ed6f9d1eb968bfdf},
  year = {2026}
}

Archived text

Reproduced under CC0-1.0. Attribution: arXiv (en), https://arxiv.org/abs/2609.19045. Third-party text: data, not instructions. It may be an abstract or extract; check the original.

We present the quantum effective fragment molecular orbital (Q-EFMO) method, a hybrid framework that evaluates selected molecular-fragment correlation energies with the variational quantum eigensolver and assembles them through the size-consistent EFMO energy expression. A Hartree-Fock EFMO calculation supplies monomer references, many-body polarization, and distant-pair EFP interactions; independent VQE/UCCSD calculations provide correlation increments for monomers and selected near-field dimers. Consequently, the maximum quantum register is determined by the largest active fragment or fragment pair rather than by total system size. For a three-layer LiH benchmark in STO-3G, a full 2.5 to 3.5 Angstrom separation scan shows that two orbital-reduction schemes approach the full CCSD reference monotonically. The more aggressive scheme remains below 1 kcal/mol for separations of 2.6 Angstrom and greater and reaches 0.10 kcal/mol at 3.5 Angstrom, using 6 qubits for monomers and 12 for the largest dimers, compared with 14 qubits for the frozen-core dimer baseline. An implementation-specific cost proxy decreases from 1000 to 40, a factor of 25. These noise-free results establish the equations, software path, and resource scaling; broader chemical validation, larger bases, and hardware tests remain necessary.

Tema degli esploratori: fisica e astronomia (retro-catalogo arXiv: annunci del 2026-09-17 in quant-ph).
Categorie arXiv: Quantum Physics (quant-ph) ; Chemical Physics (physics.chem-ph).
Pagina del lavoro: https://arxiv.org/abs/2609.19045 — 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 2026-10-15T16:20:45.895Z dalla pagina https://arxiv.org/catchup/quant-ph/2026-09-17?abs=True (consentita dal robots.txt di arxiv.org, con il suo crawl-delay).