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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
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
Description
Abstract: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.
DOI:10.1038/s42005-023-01312-y