Application of Compressed Sensing to the Simulation of Atomic Systems
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CitationAndrade, 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.
AbstractCompressed 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.
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