A quantum annealing approach to ionic diffusion in solids

Abstract We have developed a framework for using quantum annealing computation to evaluate a key quantity in ionic diffusion in solids, the correlation factor. Existing methods can only calculate the correlation factor analytically in the case of physically unrealistic models, making it difficult to...

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Autores principales:	Keishu Utimula, Tom Ichibha, Genki I. Prayogo, Kenta Hongo, Kousuke Nakano, Ryo Maezono
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/96118d63936249dd8b7dedd8c375a09e
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spelling	oai:doaj.org-article:96118d63936249dd8b7dedd8c375a09e2021-12-02T14:25:16ZA quantum annealing approach to ionic diffusion in solids10.1038/s41598-021-86274-32045-2322https://doaj.org/article/96118d63936249dd8b7dedd8c375a09e2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-86274-3https://doaj.org/toc/2045-2322Abstract We have developed a framework for using quantum annealing computation to evaluate a key quantity in ionic diffusion in solids, the correlation factor. Existing methods can only calculate the correlation factor analytically in the case of physically unrealistic models, making it difficult to relate microstructural information about diffusion path networks obtainable by current ab initio techniques to macroscopic quantities such as diffusion coefficients. We have mapped the problem into a quantum spin system described by the Ising Hamiltonian. By applying our framework in combination with ab initio technique, it is possible to understand how diffusion coefficients are controlled by temperatures, pressures, atomic substitutions, and other factors. We have calculated the correlation factor in a simple case with a known exact result by a variety of computational methods, including simulated quantum annealing on the spin models, the classical random walk, the matrix description, and quantum annealing on D-Wave with hybrid solver . This comparison shows that all the evaluations give consistent results with each other, but that many of the conventional approaches require infeasible computational costs. Quantum annealing is also currently infeasible because of the cost and scarcity of qubits, but we argue that when technological advances alter this situation, quantum annealing will easily outperform all existing methods.Keishu UtimulaTom IchibhaGenki I. PrayogoKenta HongoKousuke NakanoRyo MaezonoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Keishu Utimula Tom Ichibha Genki I. Prayogo Kenta Hongo Kousuke Nakano Ryo Maezono A quantum annealing approach to ionic diffusion in solids
description	Abstract We have developed a framework for using quantum annealing computation to evaluate a key quantity in ionic diffusion in solids, the correlation factor. Existing methods can only calculate the correlation factor analytically in the case of physically unrealistic models, making it difficult to relate microstructural information about diffusion path networks obtainable by current ab initio techniques to macroscopic quantities such as diffusion coefficients. We have mapped the problem into a quantum spin system described by the Ising Hamiltonian. By applying our framework in combination with ab initio technique, it is possible to understand how diffusion coefficients are controlled by temperatures, pressures, atomic substitutions, and other factors. We have calculated the correlation factor in a simple case with a known exact result by a variety of computational methods, including simulated quantum annealing on the spin models, the classical random walk, the matrix description, and quantum annealing on D-Wave with hybrid solver . This comparison shows that all the evaluations give consistent results with each other, but that many of the conventional approaches require infeasible computational costs. Quantum annealing is also currently infeasible because of the cost and scarcity of qubits, but we argue that when technological advances alter this situation, quantum annealing will easily outperform all existing methods.
format	article
author	Keishu Utimula Tom Ichibha Genki I. Prayogo Kenta Hongo Kousuke Nakano Ryo Maezono
author_facet	Keishu Utimula Tom Ichibha Genki I. Prayogo Kenta Hongo Kousuke Nakano Ryo Maezono
author_sort	Keishu Utimula
title	A quantum annealing approach to ionic diffusion in solids
title_short	A quantum annealing approach to ionic diffusion in solids
title_full	A quantum annealing approach to ionic diffusion in solids
title_fullStr	A quantum annealing approach to ionic diffusion in solids
title_full_unstemmed	A quantum annealing approach to ionic diffusion in solids
title_sort	quantum annealing approach to ionic diffusion in solids
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/96118d63936249dd8b7dedd8c375a09e
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A quantum annealing approach to ionic diffusion in solids

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