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Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical ApplicationsWe implemented the ADAPT-VQE algorithm into our recent classical sparse wavefunction circuit simulator to demonstrate that classical resources can (1) efficiently find a physically motivated compact wavefunction ansatz for further refinement on near-term quantum hardware and (2) benchmark expected results of VQE-based algorithms once the quantum hardware is available to study large-scale applications. In particular, we study the role of the ADAPT-VQE operator pool, molecular basis set selection, and variations such as TETRIS-ADAPT-VQE on the performance of our classical circuit simulator. This work demonstrates the promise of using classical resources to generate highly accurate wavefunctions that can be prepared on quantum hardware to initiate other quantum algorithms such as phase estimation. Our approach harnesses the power of high-performance computing resources with the more limited available quantum computers to map a path toward quantum advantage for electronic structure calculations in chemistry and materials science.
Document ID
20230014255
Acquisition Source
Ames Research Center
Document Type
Presentation
Authors
J Wayne Mullinax
(KBR (United States) Houston, Texas, United States)
Norm M Tubman
(Ames Research Center Mountain View, California, United States)
Date Acquired
September 29, 2023
Subject Category
Chemistry and Materials (General)
Meeting Information
Meeting: APS March Meeting 2024
Location: Minneapolis, MN
Country: US
Start Date: March 3, 2024
End Date: March 8, 2024
Sponsors: American Physical Society
Funding Number(s)
CONTRACT_GRANT: 80ARC020D0010
Distribution Limits
Public
Copyright
Public Use Permitted.
Keywords
Quantum Computing
Unitary Coupled Cluster Theory
VQE
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