Accuracy and resource advantages of quantum eigenvalue estimation with non-Hermitian transcorrelated electronic Hamiltonians

• URL: http://arxiv.org/abs/2511.21867v1
• Date: Wed, 26 Nov 2025 19:48:11 GMT
• Title: Accuracy and resource advantages of quantum eigenvalue estimation with non-Hermitian transcorrelated electronic Hamiltonians
• Authors: Alexey Uvarov, Artur F. Izmaylov,
• Abstract summary: A quantum eigenvalue estimation algorithm was proposed for non-Hermitian Hamiltonians with real spectra.<n>We compare it to the cost of applying standard qubitization to non-transcorrelated Hamiltonians.<n>The ground state energy of the transcorrelated Hamiltonian in the STO-6G basis is more accurate than that of a standard Hamiltonian in the cc-pVQZ basis.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: In electronic structure calculations, the transcorrelated method enables a reduction of the basis set size by incorporating the electron-electron correlations directly into the Hamiltonian. However, the transcorrelated Hamiltonian is non-Hermitian, which makes many common quantum algorithms inapplicable. Recently, a quantum eigenvalue estimation algorithm was proposed for non-Hermitian Hamiltonians with real spectra [FOCS 65, 1051 (2024)]. Here we investigate the cost of this algorithm applied to transcorrelated electronic Hamiltonians of second-row atoms and compare it to the cost of applying standard qubitization to non-transcorrelated Hamiltonians. We find that the ground state energy of the transcorrelated Hamiltonian in the STO-6G basis is more accurate than that of a standard Hamiltonian in the cc-pVQZ basis. The T gate counts of the two methods are comparable, while the qubit count of the transcorrelated method is 2.5 times smaller.

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