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Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations.

ACS Cent Sci · 2015 · PMC4827532 · PMID 27162943

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When applied to molecular vibrations of organic molecules, our method results in accurate frequencies and normal modes with about 30% of the expensive quantum mechanical computations usually required, which represents a quite significant 3× speed-up.

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