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Description
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 |
Degree: | Ph.D. |
Genre: | Dissertation |
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 |
Type: | Text |
Language: | English |
Description: | 198 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2009. |
URI: | http://hdl.handle.net/2142/84335 |
Other Identifier(s): | (MiAaPQ)AAI3362936 |
Date Available in IDEALS: | 2015-09-25 |
Date Deposited: | 2009 |
This item appears in the following Collection(s)
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Dissertations and Theses - Chemistry
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Graduate Dissertations and Theses at Illinois
Graduate Theses and Dissertations at Illinois