## Quantum Algorithm for Calculating Molecular Vibronic Spectra

journal contribution

posted on 11.06.2019, 00:00 by Nicolas P. D. Sawaya, Joonsuk HuhWe
present a quantum algorithm for calculating the vibronic spectrum
of a molecule, a useful but classically hard problem in chemistry.
We show several advantages over previous quantum approaches: vibrational
anharmonicity is naturally included; after measurement, some state
information is preserved for further analysis; and there are potential
error-related benefits. Considering four triatomic molecules, we numerically
study truncation errors in the harmonic approximation. Further, in
order to highlight the fact that our quantum algorithm’s primary
advantage over classical algorithms is in simulating anharmonic spectra,
we consider the anharmonic vibronic spectrum of sulfur dioxide. In
the future, our approach could aid in the design of materials with
specific light-harvesting and energy transfer properties, and the
general strategy is applicable to other spectral calculations in chemistry
and condensed matter physics.

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vibrational anharmonicitytriatomic moleculeserror-related benefitsMolecular Vibronic Spectraquantum approachesstate informationsulfur dioxideanharmonic vibronic spectrummatter physicsquantum Algorithmstudy truncation errorssimulating anharmonic spectraquantum algorithmenergy transfer propertiesvibronic spectrum

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### Categories

### Keywords

vibrational anharmonicitytriatomic moleculeserror-related benefitsMolecular Vibronic Spectraquantum approachesstate informationsulfur dioxideanharmonic vibronic spectrummatter physicsquantum Algorithmstudy truncation errorssimulating anharmonic spectraquantum algorithmenergy transfer propertiesvibronic spectrum