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Quantum dynamics in condensed phases by maximum entropy analytic continuation of Euclidean time path integrals

Posted on:1997-10-30Degree:Ph.DType:Dissertation
University:Columbia UniversityCandidate:Gallicchio, EmilioFull Text:PDF
GTID:1468390014483360Subject:Chemistry
Abstract/Summary:
The maximum entropy analytic continuation method, a computational scheme to extract dynamical quantities from path integral Monte Carlo data, is applied to study the dynamics of a number of complex quantum-mechanical systems relevant to chemical physics problems. The method is described in detail starting from its mathematical and physical foundations and its numerical performance evaluated in several instances by comparing the results to experiments, theoretical calculations and analytical theories predictions. The method is applied to the calculation of the optical absorption spectra, time correlation functions and vibrational relaxation rates of an oscillator in a frictional bath.
Keywords/Search Tags:Maximum entropy analytic continuation
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