Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation

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The maximum entropy analytic continuation (MEAC) method is used to extend the range of accuracy of the linearized semiclassical initial value representation (LSC-IVR)/classical Wigner approximation for real time correlation functions. The LSC-IVR provides a very effective 'prior' for the MEAC procedure since it is very good for short times, exact for all time and temperature for harmonic potentials (even for correlation functions of nonlinear operators), and becomes exact in the classical high temperature limit. This combined MEAC+LSC/IVR approach is applied here to two highly nonlinear dynamical systems, a pure quartic potential in one dimensional and liquid para-hydrogen at two thermal ... continued below

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Liu, Jian & Miller, William H. August 1, 2008.

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The maximum entropy analytic continuation (MEAC) method is used to extend the range of accuracy of the linearized semiclassical initial value representation (LSC-IVR)/classical Wigner approximation for real time correlation functions. The LSC-IVR provides a very effective 'prior' for the MEAC procedure since it is very good for short times, exact for all time and temperature for harmonic potentials (even for correlation functions of nonlinear operators), and becomes exact in the classical high temperature limit. This combined MEAC+LSC/IVR approach is applied here to two highly nonlinear dynamical systems, a pure quartic potential in one dimensional and liquid para-hydrogen at two thermal state points (25K and 14K under nearly zero external pressure). The former example shows the MEAC procedure to be a very significant enhancement of the LSC-IVR, for correlation functions of both linear and nonlinear operators, and especially at low temperature where semiclassical approximations are least accurate. For liquid para-hydrogen, the LSC-IVR is seen already to be excellent at T = 25K, but the MEAC procedure produces a significant correction at the lower temperature (T = 14K). Comparisons are also made to how the MEAC procedure is able to provide corrections for other trajectory-based dynamical approximations when used as priors.

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54

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  • Journal Name: Journal of Chemical Physics

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  • Report No.: LBNL-901E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 938520
  • Archival Resource Key: ark:/67531/metadc898985

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Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • August 1, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Sept. 30, 2016, 6:46 p.m.

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Liu, Jian & Miller, William H. Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation, article, August 1, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc898985/: accessed April 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.