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Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing

[Image: see text] Rapid advances in quantum computing have opened up new opportunities for solving the central electronic structure problem in computational chemistry. In the noisy intermediate-scale quantum (NISQ) era, where qubit coherence times are limited, it is essential to exploit quantum algo...

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Detalles Bibliográficos
Autores principales: Choy, Boy, Wales, David J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979602/
https://www.ncbi.nlm.nih.gov/pubmed/36749922
http://dx.doi.org/10.1021/acs.jctc.2c01057
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author Choy, Boy
Wales, David J.
author_facet Choy, Boy
Wales, David J.
author_sort Choy, Boy
collection PubMed
description [Image: see text] Rapid advances in quantum computing have opened up new opportunities for solving the central electronic structure problem in computational chemistry. In the noisy intermediate-scale quantum (NISQ) era, where qubit coherence times are limited, it is essential to exploit quantum algorithms with sufficiently short quantum circuits to maximize qubit efficiency. The procedural construction of hardware-efficient ansätze provides one approach to design such circuits. However, refining the accuracy of the global minimum by increasing circuit depth may lead to a proliferation of local minima that hinders global optimization. To investigate this phenomenon, we explore the energy landscapes of hardware-efficient circuits to identify ground-state energies of the hydrogen, lithium hydride, and beryllium hydride molecules. We also propose a simple dimensionality reduction procedure that reduces quantum gate depth while retaining high accuracy for the global minimum, simplifying the energy landscape, and hence speeding up optimization from both software and hardware perspectives.
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spelling pubmed-99796022023-03-03 Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing Choy, Boy Wales, David J. J Chem Theory Comput [Image: see text] Rapid advances in quantum computing have opened up new opportunities for solving the central electronic structure problem in computational chemistry. In the noisy intermediate-scale quantum (NISQ) era, where qubit coherence times are limited, it is essential to exploit quantum algorithms with sufficiently short quantum circuits to maximize qubit efficiency. The procedural construction of hardware-efficient ansätze provides one approach to design such circuits. However, refining the accuracy of the global minimum by increasing circuit depth may lead to a proliferation of local minima that hinders global optimization. To investigate this phenomenon, we explore the energy landscapes of hardware-efficient circuits to identify ground-state energies of the hydrogen, lithium hydride, and beryllium hydride molecules. We also propose a simple dimensionality reduction procedure that reduces quantum gate depth while retaining high accuracy for the global minimum, simplifying the energy landscape, and hence speeding up optimization from both software and hardware perspectives. American Chemical Society 2023-02-07 /pmc/articles/PMC9979602/ /pubmed/36749922 http://dx.doi.org/10.1021/acs.jctc.2c01057 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Choy, Boy
Wales, David J.
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing
title Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing
title_full Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing
title_fullStr Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing
title_full_unstemmed Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing
title_short Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing
title_sort molecular energy landscapes of hardware-efficient ansätze in quantum computing
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979602/
https://www.ncbi.nlm.nih.gov/pubmed/36749922
http://dx.doi.org/10.1021/acs.jctc.2c01057
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