Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen

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The linearized approximation to the semiclassical initial value representation (LSC-IVR) is used to calculate time correlation functions relevant to the incoherent dynamic structure factor for inelastic neutron scattering from liquid para-hydrogen at 14 K. Various time correlations functions were used which, if evaluated exactly, would give identical results, but they do not because the LSC-IVR is approximate. Some of the correlation functions involve only linear operators, and others involve non-linear operators. The consistency of the results obtained with the various time correlation functions thus provides a useful test of the accuracy of the LSC-IVR approximation and its ability to treat ... continued below

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Miller, William; Liu, Jian & Miller, William H. March 15, 2008.

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The linearized approximation to the semiclassical initial value representation (LSC-IVR) is used to calculate time correlation functions relevant to the incoherent dynamic structure factor for inelastic neutron scattering from liquid para-hydrogen at 14 K. Various time correlations functions were used which, if evaluated exactly, would give identical results, but they do not because the LSC-IVR is approximate. Some of the correlation functions involve only linear operators, and others involve non-linear operators. The consistency of the results obtained with the various time correlation functions thus provides a useful test of the accuracy of the LSC-IVR approximation and its ability to treat correlation functions involving both linear and nonlinear operators in realistic anharmonic systems. The good agreement of the results obtained from different correlation functions, their excellent behavior in the spectral moment tests based on the exact moment constraints, and their semi-quantitative agreement with the inelastic neutron scattering experimental data all suggest that the LSC-IVR is indeed a good short-time approximation for quantum mechanical correlation functions.

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  • Journal Name: Journal of Chemical Physics; Journal Volume: 128; Journal Issue: 14; Related Information: Journal Publication Date: 4/15/08

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  • Report No.: LBNL-191E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 927879
  • Archival Resource Key: ark:/67531/metadc901471

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  • March 15, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Sept. 30, 2016, 7:16 p.m.

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Miller, William; Liu, Jian & Miller, William H. Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen, article, March 15, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc901471/: accessed September 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.