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The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry

New approaches into computational quantum chemistry can be developed through the use of quantum computing. While universal, fault-tolerant quantum computers are still not available, and we want to utilize today’s noisy quantum processors. One of their flagship applications is the variational quantum...

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Autores principales: Miháliková, Ivana, Pivoluska, Matej, Plesch, Martin, Friák, Martin, Nagaj, Daniel, Šob, Mojmír
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8778053/
https://www.ncbi.nlm.nih.gov/pubmed/35055269
http://dx.doi.org/10.3390/nano12020243
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author Miháliková, Ivana
Pivoluska, Matej
Plesch, Martin
Friák, Martin
Nagaj, Daniel
Šob, Mojmír
author_facet Miháliková, Ivana
Pivoluska, Matej
Plesch, Martin
Friák, Martin
Nagaj, Daniel
Šob, Mojmír
author_sort Miháliková, Ivana
collection PubMed
description New approaches into computational quantum chemistry can be developed through the use of quantum computing. While universal, fault-tolerant quantum computers are still not available, and we want to utilize today’s noisy quantum processors. One of their flagship applications is the variational quantum eigensolver (VQE)—an algorithm for calculating the minimum energy of a physical Hamiltonian. In this study, we investigate how various types of errors affect the VQE and how to efficiently use the available resources to produce precise computational results. We utilize a simulator of a noisy quantum device, an exact statevector simulator, and physical quantum hardware to study the VQE algorithm for molecular hydrogen. We find that the optimal method of running the hybrid classical-quantum optimization is to: (i) allow some noise in intermediate energy evaluations, using fewer shots per step and fewer optimization iterations, but ensure a high final readout precision; (ii) emphasize efficient problem encoding and ansatz parametrization; and (iii) run all experiments within a short time-frame, avoiding parameter drift with time. Nevertheless, current publicly available quantum resources are still very noisy and scarce/expensive, and even when using them efficiently, it is quite difficult to perform trustworthy calculations of molecular energies.
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spelling pubmed-87780532022-01-22 The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry Miháliková, Ivana Pivoluska, Matej Plesch, Martin Friák, Martin Nagaj, Daniel Šob, Mojmír Nanomaterials (Basel) Article New approaches into computational quantum chemistry can be developed through the use of quantum computing. While universal, fault-tolerant quantum computers are still not available, and we want to utilize today’s noisy quantum processors. One of their flagship applications is the variational quantum eigensolver (VQE)—an algorithm for calculating the minimum energy of a physical Hamiltonian. In this study, we investigate how various types of errors affect the VQE and how to efficiently use the available resources to produce precise computational results. We utilize a simulator of a noisy quantum device, an exact statevector simulator, and physical quantum hardware to study the VQE algorithm for molecular hydrogen. We find that the optimal method of running the hybrid classical-quantum optimization is to: (i) allow some noise in intermediate energy evaluations, using fewer shots per step and fewer optimization iterations, but ensure a high final readout precision; (ii) emphasize efficient problem encoding and ansatz parametrization; and (iii) run all experiments within a short time-frame, avoiding parameter drift with time. Nevertheless, current publicly available quantum resources are still very noisy and scarce/expensive, and even when using them efficiently, it is quite difficult to perform trustworthy calculations of molecular energies. MDPI 2022-01-14 /pmc/articles/PMC8778053/ /pubmed/35055269 http://dx.doi.org/10.3390/nano12020243 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Miháliková, Ivana
Pivoluska, Matej
Plesch, Martin
Friák, Martin
Nagaj, Daniel
Šob, Mojmír
The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry
title The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry
title_full The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry
title_fullStr The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry
title_full_unstemmed The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry
title_short The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry
title_sort cost of improving the precision of the variational quantum eigensolver for quantum chemistry
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8778053/
https://www.ncbi.nlm.nih.gov/pubmed/35055269
http://dx.doi.org/10.3390/nano12020243
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