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oai:www.ideals.illinois.edu:2142/44244 2023-07-11 col_2142_5131 col_2142_8859 com_2142_5130 com_2142_8858 com_2142_234

Makri, Nancy Stack, John D. Makri, Nancy Cooper, S. Lance Makins, Naomi C.R. Lambert-Garrido, Roberto 2013-05-24T22:05:20Z 2013-05-24T22:05:20Z 2013-05 2013-05-24T22:05:20Z 2013-05 As is well known, the computational effort in quantum mechanics grows exponentially with system size. Thus a typical computation of an interesting many-body problem quickly becomes prohibitive. In this work, we try to circumvent this exponential scaling by treating a few degrees of freedom explicitly (i.e. the system) while integrating out the rest of the degrees of freedom (i.e. the bath). For a bath of harmonic oscillators, this integration procedure is well known and we apply this result to problems of charge transfer across molecules by summing over statistically significant system paths. If we have a generic bath composed of classical like particles interacting with the system of interest, the classical behavior of the bath influences the quantum mechanical behavior of the system. Thus we arrive at a rigorous quantum-classical path integral formulation which we believe has very promising applications in chemistry and biology. Item withdrawn by Mark Zulauf (zulauf@illinois.edu) on 2013-04-03T19:11:42Z Item was in collections: University of Illinois Theses & Dissertations (ID: 1) No. of bitstreams: 2 lambert-garrido_roberto.docx: 12292698 bytes, checksum: 5799600d612e300055b1d6e94bcadffd (MD5) lambert-garrido_roberto.pdf: 3076909 bytes, checksum: 1751a32213ad549da37cdeada3f53411 (MD5) Made available in DSpace on 2013-05-24T22:05:20Z (GMT). No. of bitstreams: 3 Roberto_Lambert-Garrido.pdf: 3077760 bytes, checksum: a7efe099256493c83bf6b8699a531ff2 (MD5) lambert-garrido_roberto.docx: 12295294 bytes, checksum: 617da1912508775df8fa7118eb5601cb (MD5) license.txt: 4073 bytes, checksum: f040127b12d32acfde7554570e165a85 (MD5) http://hdl.handle.net/2142/44244 en Copyright 2013 Roberto Lambert-Garrido Path Integral Influence Functionals Molecular Wires Quantum-Classical Dynamics Dynamical path integral calculations for condensed phase processes text Physics 1244 Physics 0240 University of Illinois at Urbana-Champaign Dissertation Ph.D. PHD:Physics -UIUC 10KS0240PHD