Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze - Laboratoire Jacques-Louis Lions Accéder directement au contenu
Article Dans Une Revue Communications Physics Année : 2023

Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze

Résumé

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-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.

Dates et versions

hal-03955111 , version 1 (24-01-2023)

Licence

Paternité - Pas de modifications

Identifiants

Citer

César Feniou, Muhammad Hassan, Diata Traoré, Emmanuel Giner, Yvon Maday, et al.. Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze. Communications Physics, 2023, 6 (1), pp.192. ⟨10.1038/s42005-023-01312-y⟩. ⟨hal-03955111⟩
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