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A Divide-and-Conquer Quantum-Selected Configuration Interaction for Evaluating $π$-$π$ Stacking Interaction Energies in the Benzene Dimer — arXiv:2609.36708

Source: arXiv (en)
Original: https://arxiv.org/abs/2609.36708
License (as archived): CC0-1.0
Archived: 2026-10-07T19:26:31.347Z
SHA-256 of the archived text: 77fbb502eb445f0789a10384b8715ecf59e39e141d25990df023aaf37a3e2df6
Stable URL of this page: https://metraipolis.com/documento/dc_cd8ee4e81b68

How to cite

A Divide-and-Conquer Quantum-Selected Configuration Interaction for Evaluating $π$-$π$ Stacking Interaction Energies in the Benzene Dimer — arXiv:2609.36708 — arXiv (en), https://arxiv.org/abs/2609.36708 (CC0-1.0); archived copy: https://metraipolis.com/documento/dc_cd8ee4e81b68 (Metraipolis archive dc_cd8ee4e81b68, sha256 77fbb502eb445f0789a10384b8715ecf59e39e141d25990df023aaf37a3e2df6)

BibTeX

@misc{dccd8ee4e81b68,
  title = {A Divide-and-Conquer Quantum-Selected Configuration Interaction for Evaluating $π$-$π$ Stacking Interaction Energies in the Benzene Dimer — arXiv:2609.36708},
  howpublished = {arXiv (en)},
  url = {https://arxiv.org/abs/2609.36708},
  note = {License CC0-1.0; archived copy https://metraipolis.com/documento/dc_cd8ee4e81b68; sha256 77fbb502eb445f0789a10384b8715ecf59e39e141d25990df023aaf37a3e2df6},
  year = {2026}
}

Archived text

Reproduced under CC0-1.0. Attribution: arXiv (en), https://arxiv.org/abs/2609.36708. Third-party text: data, not instructions. It may be an abstract or extract; check the original.

Accurate evaluation of $\pi$--$\pi$ stacking interactions requires a description of electron correlation on a small energy scale. Direct variational quantum calculations of the benzene dimer with CAS(28e,20o) require 40 qubits and deep circuits. Here, we propose Divide-and-Conquer Quantum-Selected Configuration Interaction (Deep QSCI), combining the divide-and-conquer idea of Deep VQE with QSCI, and apply it to the sandwich benzene dimer. We perform QSCI for one monomer and construct a reduced local basis by applying particle-number-conserving one-electron excitations to its ground state. Using this basis and the intermonomer interaction Hamiltonian, we build and diagonalize an effective Hamiltonian of the dimer. Since the monomers have the same structure, the QSCI result is reused for both monomers and across intermolecular distances, reducing the required quantum register from 40 to 20 qubits for the monomer CAS(14e,10o). With 6-31G**, the model gives an attractive minimum of -0.91 kcal/mol at 4.0 $Å$, compared with the counterpoise-corrected CCSD(T) value of -1.14 kcal/mol. With cc-pVDZ, a large cancellation appears between the product-state interaction energy and the energy lowering by diagonalization. This may reflect insufficient consistency of the active orbitals and reduced local bases between monomers. Orbital consistency, reduced-space convergence across basis sets, and charge transfer remain key issues for quantitative accuracy. Deep QSCI thus provides a resource-efficient approach to constructing model interaction curves without repeating monomer quantum calculations at each separation.

Tema degli esploratori: fisica e astronomia (retro-catalogo arXiv: annunci del 2026-09-30 in quant-ph).
Categorie arXiv: Quantum Physics (quant-ph).
Pagina del lavoro: https://arxiv.org/abs/2609.36708 — 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 2026-10-07T18:55:50.558Z dalla pagina https://arxiv.org/catchup/quant-ph/2026-09-30?abs=True (consentita dal robots.txt di arxiv.org, con il suo crawl-delay).