Constructing Compact ADAPT Unitary Coupled-Cluster Ansatz with Parameter-Based Criterion

• URL: http://arxiv.org/abs/2602.04253v1
• Date: Wed, 04 Feb 2026 06:26:58 GMT
• Title: Constructing Compact ADAPT Unitary Coupled-Cluster Ansatz with Parameter-Based Criterion
• Authors: Runhong He, Xin Hong, Qiaozhen Chai, Ji Guan, Junyuan Zhou, Arapat Ablimit, Guolong Cui, Shenggang Ying,
• Abstract summary: Param-ADAPT-VQE is a novel improved algorithm that selects excitation operators based on a parameter-based criterion instead of the traditional gradient-based metric.<n>We show that Param-ADAPT-VQE outperforms the original ADAPT-VQE in computational accuracy, ansatz size, and measurement costs.
• Score: 8.808367903406316
• License: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Abstract: The adaptive derivative-assembled pseudo-trotter variational quantum eigensolver (ADAPT-VQE) is a promising hybrid quantum-classical algorithm for molecular ground state energy calculation, yet its practical scalability is hampered by redundant excitation operators and excessive measurement costs. To address these challenges, we propose Param-ADAPT-VQE, a novel improved algorithm that selects excitation operators based on a parameter-based criterion instead of the traditional gradient-based metric. This strategy effectively eludes redundant operators. We further develop a sub-Hamiltonian technique and integrate a hot-start VQE optimization strategy, achieving a significant reduction in measurement costs. Numerical experiments on typical molecular systems demonstrate that Param-ADAPT-VQE outperforms the original ADAPT-VQE in computational accuracy, ansatz size, and measurement costs. Furthermore, our scheme retains the fundamental framework of ADAPT-VQE and is thus fully compatible with its various modified versions, enabling further performance improvements in specific aspects. This work presents an efficient and scalable enhancement to ADAPT-VQE, mitigating the core obstacles that impede its practical implementation in the field of molecular quantum chemistry.

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