First Principles Semiclassical Calculations of Vibrational Eigenfunctions

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First Principles Semiclassical Calculations of Vibrational Eigenfunctions

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Title: First Principles Semiclassical Calculations of Vibrational Eigenfunctions
Author: Ceotto, Michele; Valleau, Stéphanie; Tantardini, Gian Franco; Aspuru-Guzik, Alán

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Citation: Ceotto, Michele, Stéphanie Valleau, Gian Franco Tantardini, and Alán Aspuru-Guzik. 2011. First principles semiclassical calculations of vibrational eigenfunctions. Journal of Chemical Physics 134(23), 234103.
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Abstract: Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100). Then, first principles semiclassical vibrational eigenfunctions are calculated for the \(CO_2\) molecule and its accuracy evaluated. The multiple coherent states initial value representations semiclassical method recently developed by us has shown with only six ab initio trajectories to evaluate eigenvalues and eigenfunctions at the accuracy level of thousands trajectory semiclassical initial value representation simulations.
Published Version: doi:10.1063/1.3599469
Other Sources: http://www.ncbi.nlm.nih.gov/pubmed/21837839
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:8404289

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  • FAS Scholarly Articles [7106]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University
 
 

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