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Makri, Nancy Kegerreis, Jeb Stuart 2015-09-25T22:14:00Z 2015-09-25T22:14:00Z 10000-01-01 2009 2009 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. Made available in DSpace on 2015-09-25T22:14:00Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 3362936.pdf: 1989809 bytes, checksum: 2573165a29c09699a9ded14accc15d20 (MD5) Previous issue date: 2009 Embargo set by: Seth Robbins for item 85616 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs U of I Only 198 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2009. http://hdl.handle.net/2142/84335 (MiAaPQ)AAI3362936 eng Chemistry, Physical Quantum Mechanical Calculations of Time Correlation Functions for Neat Fluids text Chemical Physics Chemical Physics University of Illinois at Urbana-Champaign Dissertation Ph.D.