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dc.contributor.authorCeotto, Michele
dc.contributor.authorTantardini, Gian Franco
dc.contributor.authorAspuru-Guzik, Alán
dc.date.accessioned2012-03-23T14:27:30Z
dc.date.issued2011
dc.identifier.citationCeotto, Michele, Gian Franco Tantardini, and Alán Aspuru-Guzik. 2011. Fighting the curse of dimensionality in first-principles semiclassical calculations: Non-local reference states for large number of dimensions. Journal of Chemical Physics 135(21): 214108.en_US
dc.identifier.issn0021-9606en_US
dc.identifier.issn1089-7690en_US
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:8438168
dc.description.abstractSemiclassical methods face numerical challenges as the dimensionality of the system increases. In the general context of the theory of differential equations, this is known as the “curse of dimensionality.” In the present manuscript, we apply the recently-introduced multi-coherent states semiclassical initial value representation (MC-SC-IVR) approach to extend the applicability of first-principles semiclassical calculations. The proposed strategy involves the use of non-local coherent states with the goal of increasing accuracy in the Fourier transforms, and on the other hand, allows for the selection of peaks of different frequencies. The ability to filter desired peaks is important for analyzing the power spectra of complex systems. The MC-SC-IVR approach allows us to solve a 19-dimensional test system and to resolve on-the-fly the power spectra of the formaldehyde molecule with very few classical trajectories.en_US
dc.description.sponsorshipChemistry and Chemical Biologyen_US
dc.language.isoen_USen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.isversionofdoi:10.1063/1.3664731en_US
dc.relation.hasversionhttp://www.ncbi.nlm.nih.gov/pubmed/22149780en_US
dash.licenseOAP
dc.subjectab initio calculationsen_US
dc.subjectFourier transformsen_US
dc.subjectinitial value problemsen_US
dc.subjectorganic compoundsen_US
dc.titleFighting the Curse of Dimensionality in First-Principles Semiclassical Calculations: Non-Local Reference States for Large Number of Dimensionsen_US
dc.typeJournal Articleen_US
dc.description.versionVersion of Recorden_US
dc.relation.journalJournal of Chemical Physicsen_US
dash.depositing.authorAspuru-Guzik, Alán
dc.date.available2012-03-23T14:27:30Z
dc.identifier.doi10.1063/1.3664731*
dash.contributor.affiliatedAspuru-Guzik, Alan


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