University of Illinois Urbana-Champaign

Dynamical path integral calculations for condensed phase processes

Lambert-Garrido, Roberto

Content Files
Roberto_Lambert-Garrido.pdf

Permalink

https://hdl.handle.net/2142/44244

Description

Title
Dynamical path integral calculations for condensed phase processes
Author(s)
Lambert-Garrido, Roberto
Issue Date
2013-05-24T22:05:20Z
Director of Research (if dissertation) or Advisor (if thesis)
Makri, Nancy
Doctoral Committee Chair(s)
Stack, John D.
Committee Member(s)
  • Makri, Nancy
  • Cooper, S. Lance
  • Makins, Naomi C.R.
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Date of Ingest
2013-05-24T22:05:20Z
Keyword(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.
Graduation Semester
2013-05
Permalink
http://hdl.handle.net/2142/44244
Copyright and License Information
Copyright 2013 Roberto Lambert-Garrido

Owning Collections

Graduate Dissertations and Theses at Illinois PRIMARY
Graduate Theses and Dissertations at Illinois
Dissertations and Theses - Physics
Dissertations in Physics