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Electronic structure with direct diagonalization on a D-wave quantum annealer

Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based qua...

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Autores principales: Teplukhin, Alexander, Kendrick, Brian K., Tretiak, Sergei, Dub, Pavel A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7695747/
https://www.ncbi.nlm.nih.gov/pubmed/33247201
http://dx.doi.org/10.1038/s41598-020-77315-4
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author Teplukhin, Alexander
Kendrick, Brian K.
Tretiak, Sergei
Dub, Pavel A.
author_facet Teplukhin, Alexander
Kendrick, Brian K.
Tretiak, Sergei
Dub, Pavel A.
author_sort Teplukhin, Alexander
collection PubMed
description Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quantum computers and quantum annealers by developing the appropriate algorithm and software base. This work implements the general Quantum Annealer Eigensolver (QAE) algorithm to solve the molecular electronic Hamiltonian eigenvalue-eigenvector problem on a D-Wave 2000Q quantum annealer. The approach is based on the matrix formulation, efficiently uses qubit resources based on a power-of-two encoding scheme and is hardware-dominant relying on only one classically optimized parameter. We demonstrate the use of D-Wave hardware for obtaining ground and excited electronic states across a variety of small molecular systems. The approach can be adapted for use by a vast majority of electronic structure methods currently implemented in conventional quantum-chemical packages. The results of this work will encourage further development of software such as qbsolv which has promising applications in emerging quantum information processing hardware and has expectation to address large and complex optimization problems intractable for classical computers.
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spelling pubmed-76957472020-11-30 Electronic structure with direct diagonalization on a D-wave quantum annealer Teplukhin, Alexander Kendrick, Brian K. Tretiak, Sergei Dub, Pavel A. Sci Rep Article Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quantum computers and quantum annealers by developing the appropriate algorithm and software base. This work implements the general Quantum Annealer Eigensolver (QAE) algorithm to solve the molecular electronic Hamiltonian eigenvalue-eigenvector problem on a D-Wave 2000Q quantum annealer. The approach is based on the matrix formulation, efficiently uses qubit resources based on a power-of-two encoding scheme and is hardware-dominant relying on only one classically optimized parameter. We demonstrate the use of D-Wave hardware for obtaining ground and excited electronic states across a variety of small molecular systems. The approach can be adapted for use by a vast majority of electronic structure methods currently implemented in conventional quantum-chemical packages. The results of this work will encourage further development of software such as qbsolv which has promising applications in emerging quantum information processing hardware and has expectation to address large and complex optimization problems intractable for classical computers. Nature Publishing Group UK 2020-11-27 /pmc/articles/PMC7695747/ /pubmed/33247201 http://dx.doi.org/10.1038/s41598-020-77315-4 Text en © The Author(s) 2020 Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Teplukhin, Alexander
Kendrick, Brian K.
Tretiak, Sergei
Dub, Pavel A.
Electronic structure with direct diagonalization on a D-wave quantum annealer
title Electronic structure with direct diagonalization on a D-wave quantum annealer
title_full Electronic structure with direct diagonalization on a D-wave quantum annealer
title_fullStr Electronic structure with direct diagonalization on a D-wave quantum annealer
title_full_unstemmed Electronic structure with direct diagonalization on a D-wave quantum annealer
title_short Electronic structure with direct diagonalization on a D-wave quantum annealer
title_sort electronic structure with direct diagonalization on a d-wave quantum annealer
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7695747/
https://www.ncbi.nlm.nih.gov/pubmed/33247201
http://dx.doi.org/10.1038/s41598-020-77315-4
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