Application of Compressed Sensing to the Simulation of Atomic Systems

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Application of Compressed Sensing to the Simulation of Atomic Systems

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Title: Application of Compressed Sensing to the Simulation of Atomic Systems
Author: Andrade, Xavier; Sanders, Jacob Nathan; Aspuru-Guzik, Alan

Note: Order does not necessarily reflect citation order of authors.

Citation: Andrade, Xavier, Jacob Nathan Sanders, and Alan Aspuru-Guzik. 2012. “Application of compressed sensing to the simulation of atomic systems.” Proceedings of the National Academy of Sciences 109 (35) (August 28): 13928-13933. doi:10.1073/pnas.1209890109. http://dx.doi.org/10.1073/pnas.1209890109.
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Abstract: Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that compressed sensing can also be used to speed up numerical simulations. We apply compressed sensing to extract information from the real-time simulation of atomic and molecular systems, including electronic and nuclear dynamics. We find that, compared to the standard discrete Fourier transform approach, for the calculation of vibrational and optical spectra the total propagation time, and hence the computational cost, can be reduced by approximately a factor of five.
Published Version: doi:10.1073/pnas.1209890109
Other Sources: http://arxiv.org/abs/1205.6485
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:11643699
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