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

DSpace/Manakin Repository

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

Citable link to this page

 

 
Title: Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations
Author: Sanders, Jacob Nathan; Andrade, Xavier; Aspuru-Guzik, Alan

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

Citation: Sanders, Jacob N., Xavier Andrade, and Alán Aspuru-Guzik. 2015. “Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations.” ACS Central Science 1 (1) (March 25): 24–32. doi:10.1021/oc5000404.
Full Text & Related Files:
Abstract: This article presents a new method to compute matrices from numerical simulations based on the ideas of sparse sampling and compressed sensing. The method is useful for problems where the determination of the entries of a matrix constitutes the computational bottleneck. We apply this new method to an important problem in computational chemistry: the determination of molecular vibrations from electronic structure calculations, where our results show that the overall scaling of the procedure can be improved in some cases. Moreover, our method provides a general framework for bootstrapping cheap low-accuracy calculations in order to reduce the required number of expensive high-accuracy calculations, resulting in a significant 3⇥ speed-up in actual calculations.
Published Version: 10.1021/oc5000404
Other Sources: http://arxiv.org/pdf/1410.4848v1.pdf
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:23670803
Downloads of this work:

Show full Dublin Core record

This item appears in the following Collection(s)

 
 

Search DASH


Advanced Search
 
 

Submitters