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Boson sampling for molecular vibronic spectra


Controllable quantum devices open novel directions to both quantum computation and quantum simulation. Recently, a problem known as boson sampling has been shown to provide a pathway for solving a computationally intractable problem without the need for a full quantum computer, instead using a linear optics quantum set-up. In this work, we propose a modification of boson sampling for the purpose of quantum simulation. In particular, we show that, by means of squeezed states of light coupled to a boson sampling optical network, one can generate molecular vibronic spectra, a problem for which no efficient classical algorithm is currently known. We provide a general framework for carrying out these simulations via unitary quantum optical transformations and supply specific molecular examples for future experimental realization.

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Figure 1: Pictorial description of boson sampling and molecular vibronic spectroscopy.
Figure 2: Boson sampling apparatus for vibronic spectra.
Figure 3: FCP (black sticks) of formic acid
Figure 4: FCP (black sticks) of thymine


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We thank R. Berger for permission to use the vibronic structure program hotFCHT for our research. J.H. and A.A.-G. acknowledge a Defense Threat Reduction Agency grant HDTRA1-10-1-0046 and the Air Force Office of Scientific Research grant FA9550-12-1-0046. J.R.M. is supported by the Department of Energy Computational Science Graduate Fellowship under grant number DE-FG02-97ER25308. G.G.G. and A.A.-G. acknowledge support from Natural Sciences Foundation (NSF) Grant No. CHE-1152291. B.P. and A.A.-G. acknowledge support from the Science and Technology Center for Integrated Quantum Materials, NSF Grant No. DMR-1231319. Furthermore, A.A.-G. is grateful for support from the Defense Advanced Research Projects Agency grant N66001-10-1-4063, and the Corning Foundation for their generous support.

Author information




J.H., G.G.G. and A.A.-G. conceived and designed the experiments. J.H. and G.G.G. performed the simulations. J.H., G.G.G., B.P. and J.R.M. contributed materials and/or analysis tools. J.H., G.G.G., B.P., J.R.M. and A.A.-G. worked on the theory, analysed the data and wrote the paper.

Corresponding authors

Correspondence to Joonsuk Huh or Alán Aspuru-Guzik.

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The authors declare no competing financial interests.

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Huh, J., Guerreschi, G., Peropadre, B. et al. Boson sampling for molecular vibronic spectra. Nature Photon 9, 615–620 (2015).

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