Computing molecular excited states on a D-Wave quantum annealer

Abstract 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 proto...

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Autores principales:	Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski, Yu Zhang, Ashutosh Kumar, Christian F. A. Negre, Petr M. Anisimov, Sergei Tretiak, Pavel A. Dub
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/db66d16b2e504ce9ba16550b0a62e879
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spelling	oai:doaj.org-article:db66d16b2e504ce9ba16550b0a62e8792021-12-02T18:14:30ZComputing molecular excited states on a D-Wave quantum annealer10.1038/s41598-021-98331-y2045-2322https://doaj.org/article/db66d16b2e504ce9ba16550b0a62e8792021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-98331-yhttps://doaj.org/toc/2045-2322Abstract 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 $$\hbox {H}_2$$ H 2 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 $$\hbox {NH}_3$$ NH 3 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.Alexander TeplukhinBrian K. KendrickSusan M. MniszewskiYu ZhangAshutosh KumarChristian F. A. NegrePetr M. AnisimovSergei TretiakPavel A. DubNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Alexander Teplukhin Brian K. Kendrick Susan M. Mniszewski Yu Zhang Ashutosh Kumar Christian F. A. Negre Petr M. Anisimov Sergei Tretiak Pavel A. Dub Computing molecular excited states on a D-Wave quantum annealer
description	Abstract 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 $$\hbox {H}_2$$ H 2 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 $$\hbox {NH}_3$$ NH 3 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	article
author	Alexander Teplukhin Brian K. Kendrick Susan M. Mniszewski Yu Zhang Ashutosh Kumar Christian F. A. Negre Petr M. Anisimov Sergei Tretiak Pavel A. Dub
author_facet	Alexander Teplukhin Brian K. Kendrick Susan M. Mniszewski Yu Zhang Ashutosh Kumar Christian F. A. Negre Petr M. Anisimov Sergei Tretiak Pavel A. Dub
author_sort	Alexander Teplukhin
title	Computing molecular excited states on a D-Wave quantum annealer
title_short	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_sort	computing molecular excited states on a d-wave quantum annealer
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/db66d16b2e504ce9ba16550b0a62e879
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Computing molecular excited states on a D-Wave quantum annealer

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