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Computing molecular excited states on a D-Wave quantum annealer
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The potential of quantum annealers, which are the prototypes of...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Nature Publishing Group UK
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8458378/ https://www.ncbi.nlm.nih.gov/pubmed/34552136 http://dx.doi.org/10.1038/s41598-021-98331-y |
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author | Teplukhin, Alexander Kendrick, Brian K. Mniszewski, Susan M. Zhang, Yu Kumar, Ashutosh Negre, Christian F. A. Anisimov, Petr M. Tretiak, Sergei Dub, Pavel A. |
author_facet | Teplukhin, Alexander Kendrick, Brian K. Mniszewski, Susan M. Zhang, Yu Kumar, Ashutosh Negre, Christian F. A. Anisimov, Petr M. Tretiak, Sergei Dub, Pavel A. |
author_sort | Teplukhin, Alexander |
collection | PubMed |
description | The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The potential of quantum annealers, which are the prototypes of adiabatic quantum computers, is yet to be fully explored. In this work, we demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience. The excited states are treated using two methods, time-dependent Hartree–Fock (TDHF) and time-dependent density-functional theory (TDDFT), both within a commonly used Tamm–Dancoff approximation (TDA). The resulting TDA eigenvalue equations are solved on a D-Wave quantum annealer using the Quantum Annealer Eigensolver (QAE), developed previously. The method is shown to reproduce a typical basis set convergence on the example [Formula: see text] molecule and is also applied to several other molecular species. Characteristic properties such as transition dipole moments and oscillator strengths are computed as well. Three potential energy profiles for excited states are computed for [Formula: see text] as a function of the molecular geometry. Similar to previous studies, the accuracy of the method is dependent on the accuracy of the intermediate meta-heuristic software called qbsolv. |
format | Online Article Text |
id | pubmed-8458378 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-84583782021-09-24 Computing molecular excited states on a D-Wave quantum annealer Teplukhin, Alexander Kendrick, Brian K. Mniszewski, Susan M. Zhang, Yu Kumar, Ashutosh Negre, Christian F. A. Anisimov, Petr M. Tretiak, Sergei Dub, Pavel A. Sci Rep Article The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The potential of quantum annealers, which are the prototypes of adiabatic quantum computers, is yet to be fully explored. In this work, we demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience. The excited states are treated using two methods, time-dependent Hartree–Fock (TDHF) and time-dependent density-functional theory (TDDFT), both within a commonly used Tamm–Dancoff approximation (TDA). The resulting TDA eigenvalue equations are solved on a D-Wave quantum annealer using the Quantum Annealer Eigensolver (QAE), developed previously. The method is shown to reproduce a typical basis set convergence on the example [Formula: see text] molecule and is also applied to several other molecular species. Characteristic properties such as transition dipole moments and oscillator strengths are computed as well. Three potential energy profiles for excited states are computed for [Formula: see text] as a function of the molecular geometry. Similar to previous studies, the accuracy of the method is dependent on the accuracy of the intermediate meta-heuristic software called qbsolv. Nature Publishing Group UK 2021-09-22 /pmc/articles/PMC8458378/ /pubmed/34552136 http://dx.doi.org/10.1038/s41598-021-98331-y Text en © This is a U.S. Government work and not under copyright protection in the US; foreign copyright protection may apply 2021 https://creativecommons.org/licenses/by/4.0/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/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Teplukhin, Alexander Kendrick, Brian K. Mniszewski, Susan M. Zhang, Yu Kumar, Ashutosh Negre, Christian F. A. Anisimov, Petr M. Tretiak, Sergei Dub, Pavel A. Computing molecular excited states on a D-Wave quantum annealer |
title | Computing molecular excited states on a D-Wave quantum annealer |
title_full | Computing molecular excited states on a D-Wave quantum annealer |
title_fullStr | Computing molecular excited states on a D-Wave quantum annealer |
title_full_unstemmed | Computing molecular excited states on a D-Wave quantum annealer |
title_short | Computing molecular excited states on a D-Wave quantum annealer |
title_sort | computing molecular excited states on a d-wave quantum annealer |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8458378/ https://www.ncbi.nlm.nih.gov/pubmed/34552136 http://dx.doi.org/10.1038/s41598-021-98331-y |
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