Franck–Condon profiles in photodetachment-photoelectron spectra of and based on vibrational configuration interaction wavefunctions

Huh, Joonsuk; Neff, Michael; Rauhut, Guntram; Berger, Robert

doi:10.1080/00268970903521178

Cited by 13 publications

(14 citation statements)

References 46 publications

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“…Testing small systems represents an important step preliminary to the application of boson sampling to molecular vibronic spectroscopy of large systems whose calculation with classical computers is expected to be hard. Our work can be extend in various directions: For example, the quantum simulation that we propose can be generalized to vibronic profile at finite temperature [35,42] by exploiting thermal coherent states [39] or one can consider the modification of boson sampling experiments to include non-Condon [42] and anharmonic effects [50].…”

Section: Outlook and Conclusionmentioning

confidence: 99%

Boson sampling for molecular vibronic spectra

et al. 2015

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Quantum computers are expected to be more efficient in performing certain computations than any classical machine. Unfortunately, the technological challenges associated with building a fullscale quantum computer have not yet allowed the experimental verification of such an expectation. Recently, boson sampling has emerged as a problem that is suspected to be intractable on any classical computer, but efficiently implementable with a linear quantum optical setup. Therefore, boson sampling may offer an experimentally realizable challenge to the Extended Church-Turing thesis and this remarkable possibility motivated much of the interest around boson sampling, at least in relation to complexity-theoretic questions. In this work, we show that the successful development of a boson sampling apparatus would not only answer such inquiries, but also yield a practical tool for difficult molecular computations. Specifically, we show that a boson sampling device with a modified input state can be used to generate molecular vibronic spectra, including complicated effects such as Duschinsky rotations.

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Section: Outlook and Conclusionmentioning

confidence: 99%

Boson sampling for molecular vibronic spectra

et al. 2015

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“…8), which are easily mapped to the quantum computer using the same procedure as before (see SI for additional details). This relative failure of the harmonic approximation is not uncommon [17,[29][30][31][32], indicating a well-defined set of molecules (those with substantially anharmonic PESs) for which our quantum algorithm would outperform classical computers.…”

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confidence: 92%

Quantum Algorithm for Calculating Molecular Vibronic Spectra

Sawaya

Huh

2019

J. Phys. Chem. Lett.

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We 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 lightharvesting and energy transfer properties, and the general strategy is applicable to other spectral calculations in chemistry and condensed matter physics. TOC GraphicCalculating the absorption spectrum of molecules is a common and important problem in theoretical chemistry, as it aids both the interpretation of experimental spectra and the a priori design of molecules with particular optical properties prior to performing a costly laboratory synthesis. Further, in many molecular clusters and systems, absorption and emission spectra of molecules are required for calculating energy transfer rates [1]. The widespread use of mature software that solves the vibronic problem is one indication of its relevance to chemistry [2][3][4][5].Many quantum algorithms have been proposed for practical problems in chemistry, chiefly for solving the fermionic problem of determining the lowest-energy configuration of N e electrons, given the presence of a set of clamped atomic nuclei [6][7][8][9][10][11][12][13][14]. However, for many chemical problems of practical interest, solving the groundstate electronic structure problem is insufficient. To calculate exact vibronic spectra, for instance, an often combinatorially scaling classical algorithm must be imple-

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“…Analog [12,13] and digital [14,15,21] quantum algorithms have been proposed to simulate molecular vibronic spectra. Although the quantum phase estimation algorithm-based digital approach [14,15] considers anharmonicity (which is difficult to simulate classically [22][23][24][25]), it requires a fault-tolerant quantum computer to output satisfactory results. Although it may be possible to create another digital quantum protocol, that is suitable for noisy intermediate-scale quantum devices, such as the variational quantum eigensolver [15,26,27], the non-Condon problem may still require significant resources.…”

Section: Introductionmentioning

confidence: 99%

Analog quantum simulation of non-Condon effects in molecular spectroscopy

Jnane,

Sawaya,

Peropadre

et al. 2020

Preprint

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Franck–Condon profiles in photodetachment-photoelectron spectra of and based on vibrational configuration interaction wavefunctions

Cited by 13 publications

References 46 publications

Boson sampling for molecular vibronic spectra

Boson sampling for molecular vibronic spectra

Quantum Algorithm for Calculating Molecular Vibronic Spectra

Analog quantum simulation of non-Condon effects in molecular spectroscopy

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