Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze
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| Title: | Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze |
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| Authors: | Feniou, César, Hassan, Muhammad, Traoré, Diata, Giner, Emmanuel, Maday, Yvon, Piquemal, Jean-Philip |
| Contributors: | Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Qubit Pharmaceuticals, Laboratoire Jacques-Louis Lions (LJLL (UMR_7598)), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Institut universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), ANR-22-PETQ-0007,EPiQ,Etude de la pile quantique : Algorithmes, modèles de calcul et simulation pour l'informatique quantique(2022), European Project: 810367,ERC-2018-SyG,ERC-2018-SyG,EMC2(2019) |
| Source: | ISSN: 2399-3650. |
| Publisher Information: | CCSD Nature Research |
| Publication Year: | 2023 |
| Subject Terms: | Quantum computing, quantum chemistry, Variational quantum eigensolver, ADAPT, Overlap, CIPSI calculation, Full Configuration Interaction, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry |
| Description: | International audience ; ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantumchemical 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-ADAPTVQE 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. |
| Document Type: | article in journal/newspaper |
| Language: | English |
| Relation: | info:eu-repo/semantics/altIdentifier/arxiv/2301.10196; info:eu-repo/grantAgreement//810367/EU/Extreme-scale Mathematically-based Computational Chemistry/EMC2; ARXIV: 2301.10196 |
| DOI: | 10.1038/s42005-023-01312-y |
| Availability: | https://hal.science/hal-03955111 https://hal.science/hal-03955111v1/document https://hal.science/hal-03955111v1/file/s42005-023-01312-y.pdf https://doi.org/10.1038/s42005-023-01312-y |
| Rights: | http://creativecommons.org/licenses/by/ ; info:eu-repo/semantics/OpenAccess |
| Accession Number: | edsbas.99F3CCFA |
| Database: | BASE |
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