K-ADAPT-VQE: Optimizing Molecular Ground State Searches by Chunking Operators

• URL: http://arxiv.org/abs/2506.09658v1
• Date: Wed, 11 Jun 2025 12:26:16 GMT
• Title: K-ADAPT-VQE: Optimizing Molecular Ground State Searches by Chunking Operators
• Abstract summary: This work presents K-ADAPT-VQE, which improves efficiency by adding operators in chunks of K at each iteration.<n>Our results from simulating small molecular systems show that K-ADAPT-VQE substantially reduces the total number of VQE and quantum function calls required to achieve chemical accuracy.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Classical simulation of molecular systems is limited by exponential scaling, a hurdle quantum algorithms like Variational Quantum Eigensolvers (VQEs) aim to overcome. Although ADAPT-VQE enhances VQEs by dynamically building ans\"atze, it can remain computationally intensive. This work presents K-ADAPT-VQE, which improves efficiency by adding operators in chunks of K at each iteration. Our results from simulating small molecular systems show that K-ADAPT-VQE substantially reduces the total number of VQE iterations and quantum function calls required to achieve chemical accuracy in molecular ground state calculations.

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