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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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American Association for the Advancement of Science
2023
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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. |
format | Online Article Text |
id | pubmed-9977186 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Association for the Advancement of Science |
record_format | MEDLINE/PubMed |
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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