Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze
Abstract ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reaches the ground state energy, practical implementations of ADAPT-VQE are sensitive to local energy minima, leadi...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-07-01
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| Series: | Communications Physics |
| Online Access: | https://doi.org/10.1038/s42005-023-01312-y |
| _version_ | 1797769440143605760 |
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| author | César Feniou Muhammad Hassan Diata Traoré Emmanuel Giner Yvon Maday Jean-Philip Piquemal |
| author_facet | César Feniou Muhammad Hassan Diata Traoré Emmanuel Giner Yvon Maday Jean-Philip Piquemal |
| author_sort | César Feniou |
| collection | DOAJ |
| description | Abstract ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reaches the ground state energy, practical implementations of ADAPT-VQE are sensitive to local energy minima, leading to over-parameterized ansätze. We introduce the Overlap-ADAPT-VQE to grow wave-functions by maximizing their overlap with any intermediate target wave-function that already captures some electronic correlation. By avoiding building the ansatz in the energy landscape strewn with local minima, the Overlap-ADAPT-VQE produces ultra-compact ansätze suitable for high-accuracy initialization of a new ADAPT procedure. Significant advantages over ADAPT-VQE are observed for strongly correlated systems including substantial savings in circuit depth. Since this compression strategy can also be initialized with accurate Selected-Configuration Interaction (SCI) classical target wave-functions, it paves the way for chemically accurate simulations of larger systems, and strengthens the promise of decisively surpassing classical quantum chemistry through the power of quantum computing. |
| first_indexed | 2024-03-12T21:09:01Z |
| format | Article |
| id | doaj.art-6f5a7633b6894306a06ab7b122f07ac4 |
| institution | Directory Open Access Journal |
| issn | 2399-3650 |
| language | English |
| last_indexed | 2024-03-12T21:09:01Z |
| publishDate | 2023-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Physics |
| spelling | doaj.art-6f5a7633b6894306a06ab7b122f07ac42023-07-30T11:17:26ZengNature PortfolioCommunications Physics2399-36502023-07-016111110.1038/s42005-023-01312-yOverlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact AnsätzeCésar Feniou0Muhammad Hassan1Diata Traoré2Emmanuel Giner3Yvon Maday4Jean-Philip Piquemal5Sorbonne Université, Laboratoire de Chimie Théorique (UMR-7616-CNRS)Sorbonne Université, CNRS, Université Paris Cité, Laboratoire Jacques-Louis Lions (LJLL)Sorbonne Université, Laboratoire de Chimie Théorique (UMR-7616-CNRS)Sorbonne Université, Laboratoire de Chimie Théorique (UMR-7616-CNRS)Sorbonne Université, CNRS, Université Paris Cité, Laboratoire Jacques-Louis Lions (LJLL)Sorbonne Université, Laboratoire de Chimie Théorique (UMR-7616-CNRS)Abstract ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reaches the ground state energy, practical implementations of ADAPT-VQE are sensitive to local energy minima, leading to over-parameterized ansätze. We introduce the Overlap-ADAPT-VQE to grow wave-functions by maximizing their overlap with any intermediate target wave-function that already captures some electronic correlation. By avoiding building the ansatz in the energy landscape strewn with local minima, the Overlap-ADAPT-VQE produces ultra-compact ansätze suitable for high-accuracy initialization of a new ADAPT procedure. Significant advantages over ADAPT-VQE are observed for strongly correlated systems including substantial savings in circuit depth. Since this compression strategy can also be initialized with accurate Selected-Configuration Interaction (SCI) classical target wave-functions, it paves the way for chemically accurate simulations of larger systems, and strengthens the promise of decisively surpassing classical quantum chemistry through the power of quantum computing.https://doi.org/10.1038/s42005-023-01312-y |
| spellingShingle | César Feniou Muhammad Hassan Diata Traoré Emmanuel Giner Yvon Maday Jean-Philip Piquemal Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze Communications Physics |
| title | Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze |
| title_full | Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze |
| title_fullStr | Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze |
| title_full_unstemmed | Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze |
| title_short | Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze |
| title_sort | overlap adapt vqe practical quantum chemistry on quantum computers via overlap guided compact ansatze |
| url | https://doi.org/10.1038/s42005-023-01312-y |
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