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Title:Quantum Mechanical Calculations of Time Correlation Functions for Neat Fluids
Author(s):Kegerreis, Jeb Stuart
Doctoral Committee Chair(s):Makri, Nancy
Department / Program:Chemical Physics
Discipline:Chemical Physics
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(s):Chemistry, Physical
Abstract:A more direct calculation using the pair-product approximation to the propagator is also discussed. Using single-step approximations to the propagator, it is shown that real-time correlation functions can be expressed as integrals of smooth functions, and thus can be efficiently evaluated by Monte Carlo methods. Tests on a model anharmonic system coupled to a bath of 25 harmonie oscillators are presented, and in spite of the large number of degrees of freedom associated with such a setting, the method allows direct calculation of correlation functions at intermediate temperatures over short to intermediate time lengths. Initial work into applying the single step propagator methodology to a Lennard-Jones fluid is also discussed. The efforts to evaluate the multidimensional integral associated with the unique matrix elements present in such a high dimensional system are explained, along with preliminary results.
Issue Date:2009
Description:198 p.
Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2009.
Other Identifier(s):(MiAaPQ)AAI3362936
Date Available in IDEALS:2015-09-25
Date Deposited:2009

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