Linearized Semiclassical Initial Value Time Correlation FunctionsUsing the Thermal Gaussian Approximation: Applications to Condensed PhaseSystems

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The linearized approximation to the semiclassical initial value representation (LSC-IVR) has been used together with the thermal Gaussian approximation (TGA) (TGA/LSC-IVR) to simulate quantum dynamical effects in realistic models of two condensed phase systems. This represents the first study of dynamical properties of the Ne13 Lennard-Jones (LJ) cluster in its liquid-solid phase transition region (temperature from 4 K to 14 K). Calculation of the force autocorrelation function shows considerable differences from that given by classical mechanics, namely that the cluster is much more mobile (liquid-like) than in the classical case. Liquid para-hydrogen at two thermodynamic state points (25 K and ... continued below

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Liu, Jian & Miller, William H. July 10, 2007.

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The linearized approximation to the semiclassical initial value representation (LSC-IVR) has been used together with the thermal Gaussian approximation (TGA) (TGA/LSC-IVR) to simulate quantum dynamical effects in realistic models of two condensed phase systems. This represents the first study of dynamical properties of the Ne13 Lennard-Jones (LJ) cluster in its liquid-solid phase transition region (temperature from 4 K to 14 K). Calculation of the force autocorrelation function shows considerable differences from that given by classical mechanics, namely that the cluster is much more mobile (liquid-like) than in the classical case. Liquid para-hydrogen at two thermodynamic state points (25 K and 14 K under nearly zero external pressure) has also been studied. The momentum autocorrelation function obtained from the TGA/LSC-IVR approach shows very good agreement with recent accurate path integral Monte Carlo (PIMC) results at 25 K. The self-diffusion constants calculated by the TGA/LSC-IVR are in reasonable agreement with those from experiment and from other theoretical calculations. These applications demonstrate the TGA/LSC-IVR to be a practical and versatile method for quantum dynamics simulations of condensed phase systems.

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  • Journal Name: Journal of Chemical Physics; Journal Volume: 127; Related Information: Journal Publication Date: 2007

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  • Report No.: LBNL--63535
  • Grant Number: DE-AC02-05CH11231
  • DOI: 10.1063/1.2774990 | External Link
  • Office of Scientific & Technical Information Report Number: 918573
  • Archival Resource Key: ark:/67531/metadc878947

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  • July 10, 2007

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  • Sept. 22, 2016, 2:13 a.m.

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  • Sept. 29, 2016, 3:09 p.m.

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Liu, Jian & Miller, William H. Linearized Semiclassical Initial Value Time Correlation FunctionsUsing the Thermal Gaussian Approximation: Applications to Condensed PhaseSystems, article, July 10, 2007; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc878947/: accessed August 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.