Quantum Mechanical Calculations of Time Correlation Functions for Neat Fluids
Kegerreis, Jeb Stuart
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Permalink
https://hdl.handle.net/2142/84335
Description
Title
Quantum Mechanical Calculations of Time Correlation Functions for Neat Fluids
Author(s)
Kegerreis, Jeb Stuart
Issue Date
2009
Doctoral Committee Chair(s)
Makri, Nancy
Department of Study
Chemical Physics
Discipline
Chemical Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
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.
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