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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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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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. |
format | Online Article Text |
id | pubmed-8778053 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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