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Title:Dynamical path integral calculations for condensed phase processes
Author(s):Lambert-Garrido, Roberto
Director of Research:Makri, Nancy
Doctoral Committee Chair(s):Stack, John D.
Doctoral Committee Member(s):Makri, Nancy; Cooper, S. Lance; Makins, Naomi C.R.
Department / Program:Physics
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(s):Path Integral
Influence Functionals
Molecular Wires
Quantum-Classical Dynamics
Abstract: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.
Issue Date:2013-05-24
Rights Information:Copyright 2013 Roberto Lambert-Garrido
Date Available in IDEALS:2013-05-24
Date Deposited:2013-05

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