Quantum-Classical Fragmentation with the Effective Fragment Molecular Orbital Method

arXiv:2609.19045v1 Announce Type: new Abstract: 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.

Abstract: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.

Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

arXiv:2609.19045 [quant-ph]

(or arXiv:2609.19045v1 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2609.19045 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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Quantum-Classical Fragmentation with the Effective Fragment Molecular Orbital Method

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