State-Specific Orbital Optimization for Enhanced Excited-States Calculation on Quantum Computers

• URL: http://arxiv.org/abs/2510.13544v1
• Date: Wed, 15 Oct 2025 13:39:30 GMT
• Title: State-Specific Orbital Optimization for Enhanced Excited-States Calculation on Quantum Computers
• Authors: Guorui Zhu, Joel Bierman, Jianfeng Lu, Yingzhou Li,
• Abstract summary: We propose a state-specific orbital optimization scheme for the use on near-term quantum computers.<n>We show that it achieves higher accuracy than the state-averaged orbital optimization scheme on various molecules.
• Score: 4.804393531610761
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based excited-state quantum eigensolver. We derived the gradient of the overlap term between different states generated by different orbitals with respect to the orbital rotation matrix and use the gradient-based optimization methods to optimize the orbitals. This scheme allows for more flexibility in the choice of orbitals. We implement the state-specific orbital optimization scheme with the variational quantum deflation (VQD) algorithm, and show that it achieves higher accuracy than the state-averaged orbital optimization scheme on various molecules including H4 and LiH.

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