Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator

Renato Olarte Hernandez; Benoît Champagne; Armand Soldera

doi:10.1021/acs.jpca.4c01234

Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator

Renato Olarte Hernandez, Benoît Champagne, Armand Soldera

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

In this work, a direct quantum implementation of the Doktorov formulas for calculating the vibronic spectrum of molecules under the harmonic approximation is presented. It is applied to the three-atom molecules H ₂O, SO ₂, ClO ₂, HS ₂, and ZnOH. The method solves the classically hard problem of estimating the Franck-Condon (FC) factors by using the Duschinsky matrices as the only input via the Doktorov quantum circuit. This has the advantage of avoiding basis changes, artificial squeezing parameters, and symmetry dependencies. In other words, it is a general method for three-atom molecules that can easily be generalized to bigger molecules. The results are compared with other quantum algorithms and classical anharmonic algorithms. Furthermore, the circuit requirements are studied in order to estimate its applicability on real superconducting quantum hardware.

langue originale	Anglais
Pages (de - à)	4369-4377
Nombre de pages	9
journal	The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
Volume	128
Numéro de publication	21
Les DOIs	https://doi.org/10.1021/acs.jpca.4c01234
Etat de la publication	Publié - 30 mai 2024

Financement

R.O.H. thanks the Fonds Spe\u0301cial de Recherche of the University of Namur and the University of Sherbrooke for his PhD grant. The authors thank Maxime Dion for fruitful scientific discussions and Vincent Lie\u0301geois for the visualization program DrawMol. This research used resources of the Plateforme Technologique de Calcul Intensif (PTCI) ( http://www.ptci.unamur.be ) located at the University of Namur, Belgium, which is supported by the FNRS-FRFC, the Walloon Region, and the University of Namur (Conventions 2.5020.11, U.G006.15, U.G018.19, 1610468, RW/GEQ2016, and U.G011.22). The PTCI is member of the Consortium des E\u0301quipements de Calcul Intensif (CE\u0301CI) ( http://www.ceci-hpc.be ). Likewise, this research was made possible in part by the support provided by Calcul Que\u0301bec and the Alliance de recherche nume\u0301rique du Canada ( https://alliancecan.ca/en ). A.S. gratefully acknowledges the Natural Sciences and Engineering Research Council (NSERC) of Canada (Grant RGPIN-2018-06126). A.S. is grateful to BIOVIA for support through the Biovia Science Ambassador Program. We thank the Quantum AlgoLab at Institut Quantique for providing quantum computing resources and support.

Bailleurs de fonds	Numéro du bailleur de fonds
FNRS‐FRFC
Université de Sherbrooke
Université de Namur	1610468, U.G018.19, U.G006.15, U.G011.22, RW/GEQ2016
Université de Namur
Natural Sciences and Engineering Research Council of Canada	RGPIN-2018-06126
Natural Sciences and Engineering Research Council of Canada

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10.1021/acs.jpca.4c01234

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Champagne, B. (!!Manager)
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title = "Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator",

abstract = "In this work, a direct quantum implementation of the Doktorov formulas for calculating the vibronic spectrum of molecules under the harmonic approximation is presented. It is applied to the three-atom molecules H 2O, SO 2, ClO 2, HS 2, and ZnOH. The method solves the classically hard problem of estimating the Franck-Condon (FC) factors by using the Duschinsky matrices as the only input via the Doktorov quantum circuit. This has the advantage of avoiding basis changes, artificial squeezing parameters, and symmetry dependencies. In other words, it is a general method for three-atom molecules that can easily be generalized to bigger molecules. The results are compared with other quantum algorithms and classical anharmonic algorithms. Furthermore, the circuit requirements are studied in order to estimate its applicability on real superconducting quantum hardware.",

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Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator. / Olarte Hernandez, Renato ; Champagne, Benoît; Soldera, Armand.
Dans: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol 128, Numéro 21, 30.05.2024, p. 4369-4377.

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

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Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator

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