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Xavier Andrade edited figures/AnthraceneFreqError/caption.tex
over 9 years ago
Commit id: 4d523ab7a21301d828f39f775d9a1ef13554c693
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\label{fig:Anthracene} Results of applying our compressed sensing procedure to the vibrational modes and frequencies of anthracene. (Top) Vibrational frequencies recovered for different extents of undersampling of the
true quantum mechanical Hessian.
Recovered frequencies quickly approach the true quantum mechanical frequencies. (Middle) Error in vibrational frequencies for different extents of undersampling. When only 30\% of the columns are sampled, the maximum error in frequency is within 3 cm\(^{-1}\), and with 35\% sampling, the recovery is essentially exact. (Bottom) Error in vibrational normal modes for different extents of undersampling on a logarithmic scale, the error is calculated as one minus the overlap (dot product) between the exact quantum mechanical normal mode and the normal mode from compressed-sensing reconstructed matrix. Once 30\% of the columns are sampled, the normal modes are recovered to within 1\% accuracy.