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Direct Simulation of Quantum Dynamics in Complex Systems


Menzeleev, Artur R. (2014) Direct Simulation of Quantum Dynamics in Complex Systems. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/PZ32-ZN60.


Accurate simulation of quantum dynamics in complex systems poses a fundamental theoretical challenge with immediate application to problems in biological catalysis, charge transfer, and solar energy conversion. The varied length- and timescales that characterize these kinds of processes necessitate development of novel simulation methodology that can both accurately evolve the coupled quantum and classical degrees of freedom and also be easily applicable to large, complex systems. In the following dissertation, the problems of quantum dynamics in complex systems are explored through direct simulation using path-integral methods as well as application of state-of-the-art analytical rate theories.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:computational chemistry, theoretical chemistry, physical chemistry, path-integral dynamics, electron transfer, charge transfer, proton-coupled electron transfer, method development, nonadiabatic reactions
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Miller, Thomas F.
Thesis Committee:
  • Marcus, Rudolph A. (chair)
  • Gray, Harry B.
  • Okumura, Mitchio
  • Miller, Thomas F.
Defense Date:30 April 2014
Funding AgencyGrant Number
Department of EnergyDE-SC0006598
Office of Naval ResearchN00014-10-1-0884
Record Number:CaltechTHESIS:05302014-112920946
Persistent URL:
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8442
Deposited By: Artur Menzeleev
Deposited On:31 May 2014 00:04
Last Modified:04 Oct 2019 00:05

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