Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ans\"atze

• URL: http://arxiv.org/abs/2301.10196v3
• Date: Thu, 8 Jun 2023 06:34:24 GMT
• Title: Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ans\"atze
• Abstract summary: ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. We introduce the Overlap-ADAPT-VQE to grow wave-functions by maximizing their overlap with any intermediate target wave-function. Spectacular advantages over ADAPT-VQE are observed for strongly correlated systems including massive savings in circuit depth.
• Score: 0.40777876591043155
• License: http://creativecommons.org/licenses/by/4.0/
• 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, ADAPT-VQE is sensitive to local energy minima, leading to over-parameterized ans\"atze. 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 ans\"atze suitable for high-accuracy initializations of a new ADAPT procedure. Spectacular advantages over ADAPT-VQE are observed for strongly correlated systems including massive 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.

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