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Grid-based methods for chemistry simulations on a quantum computer

First-quantized, grid-based methods for chemistry modeling are a natural and elegant fit for quantum computers. However, it is infeasible to use today’s quantum prototypes to explore the power of this approach because it requires a substantial number of near-perfect qubits. Here, we use exactly emul...

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Autores principales: Chan, Hans Hon Sang, Meister, Richard, Jones, Tyson, Tew, David P., Benjamin, Simon C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9977186/
https://www.ncbi.nlm.nih.gov/pubmed/36857445
http://dx.doi.org/10.1126/sciadv.abo7484
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author Chan, Hans Hon Sang
Meister, Richard
Jones, Tyson
Tew, David P.
Benjamin, Simon C.
author_facet Chan, Hans Hon Sang
Meister, Richard
Jones, Tyson
Tew, David P.
Benjamin, Simon C.
author_sort Chan, Hans Hon Sang
collection PubMed
description First-quantized, grid-based methods for chemistry modeling are a natural and elegant fit for quantum computers. However, it is infeasible to use today’s quantum prototypes to explore the power of this approach because it requires a substantial number of near-perfect qubits. Here, we use exactly emulated quantum computers with up to 36 qubits to execute deep yet resource-frugal algorithms that model 2D and 3D atoms with single and paired particles. A range of tasks is explored, from ground state preparation and energy estimation to the dynamics of scattering and ionization; we evaluate various methods within the split-operator QFT (SO-QFT) Hamiltonian simulation paradigm, including protocols previously described in theoretical papers and our own techniques. While we identify certain restrictions and caveats, generally, the grid-based method is found to perform very well; our results are consistent with the view that first-quantized paradigms will be dominant from the early fault-tolerant quantum computing era onward.
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spelling pubmed-99771862023-03-02 Grid-based methods for chemistry simulations on a quantum computer Chan, Hans Hon Sang Meister, Richard Jones, Tyson Tew, David P. Benjamin, Simon C. Sci Adv Physical and Materials Sciences First-quantized, grid-based methods for chemistry modeling are a natural and elegant fit for quantum computers. However, it is infeasible to use today’s quantum prototypes to explore the power of this approach because it requires a substantial number of near-perfect qubits. Here, we use exactly emulated quantum computers with up to 36 qubits to execute deep yet resource-frugal algorithms that model 2D and 3D atoms with single and paired particles. A range of tasks is explored, from ground state preparation and energy estimation to the dynamics of scattering and ionization; we evaluate various methods within the split-operator QFT (SO-QFT) Hamiltonian simulation paradigm, including protocols previously described in theoretical papers and our own techniques. While we identify certain restrictions and caveats, generally, the grid-based method is found to perform very well; our results are consistent with the view that first-quantized paradigms will be dominant from the early fault-tolerant quantum computing era onward. American Association for the Advancement of Science 2023-03-01 /pmc/articles/PMC9977186/ /pubmed/36857445 http://dx.doi.org/10.1126/sciadv.abo7484 Text en Copyright © 2023 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY). https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution license (https://creativecommons.org/licenses/by/4.0/) , which permits which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Physical and Materials Sciences
Chan, Hans Hon Sang
Meister, Richard
Jones, Tyson
Tew, David P.
Benjamin, Simon C.
Grid-based methods for chemistry simulations on a quantum computer
title Grid-based methods for chemistry simulations on a quantum computer
title_full Grid-based methods for chemistry simulations on a quantum computer
title_fullStr Grid-based methods for chemistry simulations on a quantum computer
title_full_unstemmed Grid-based methods for chemistry simulations on a quantum computer
title_short Grid-based methods for chemistry simulations on a quantum computer
title_sort grid-based methods for chemistry simulations on a quantum computer
topic Physical and Materials Sciences
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9977186/
https://www.ncbi.nlm.nih.gov/pubmed/36857445
http://dx.doi.org/10.1126/sciadv.abo7484
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