K-ADAPT-VQE: Optimizing Molecular Ground State Searches by Chunking Operators
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arXiv
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| Auteurs principaux: | , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866909652849000448 |
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| author | Bespalova, Tatiana A. Ladhari, Oumaya Masella, Guido |
| author_facet | Bespalova, Tatiana A. Ladhari, Oumaya Masella, Guido |
| contents | 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 ansätze, 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_09658 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | K-ADAPT-VQE: Optimizing Molecular Ground State Searches by Chunking Operators Bespalova, Tatiana A. Ladhari, Oumaya Masella, Guido Quantum Physics 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 ansätze, 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. |
| title | K-ADAPT-VQE: Optimizing Molecular Ground State Searches by Chunking Operators |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2506.09658 |