Application of compressed sensing to the simulation of atomic systems.
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.
Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA.
Xavier
X
Andrade
Jacob N
JN
Sanders
Alán
A
Aspuru-Guzik
D001554:Benzene / Q000737:chemistry; D002621:Chemistry / Q000295:instrumentation / Q000379:methods*; D044962:Data Compression / Q000379:methods; D004583:Electrons; D005583:Fourier Analysis; D008279:Magnetic Resonance Imaging / Q000295:instrumentation / Q000379:methods*; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D055095:Optics and Photonics / Q000295:instrumentation / Q000379:methods*; D012964:Sodium / Q000737:chemistry; D014732:Vibration
D012964:Sodium; D001554:Benzene