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Enhancing Initial State Overlap through Orbital Optimization for Faster Molecular Electronic Ground-State Energy Estimation.
Pauline J. Ollitrault, Cristian L. Cortes, Jérôme F. Gonthier, Robert M. Parrish, Dario Rocca, G. Anselmetti, M. Degroote, Nikolaj Moll, Raffaele Santagati, Michael Streif·April 12, 2024·DOI: 10.1103/physrevlett.133.250601
PhysicsMedicine
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Abstract
The phase estimation algorithm is crucial for computing the ground-state energy of a molecular electronic Hamiltonian on a quantum computer. Its efficiency depends on the overlap between the Hamiltonian's ground state and an initial state, which tends to decay exponentially with system size. We showcase a practical orbital optimization scheme to alleviate this issue. Applying our method to four iron-sulfur molecules, we achieve a notable enhancement, up to 2 orders of magnitude, compared to localized orbitals. Furthermore, our approach yields improved overlaps in cytochrome P450 enzyme models.