Citation
Menzeleev, Artur R. (2014) Direct Simulation of Quantum Dynamics in Complex Systems. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/PZ32-ZN60. https://resolver.caltech.edu/CaltechTHESIS:05302014-112920946
Abstract
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.)) | ||||||||
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| 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) | ||||||||
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| Defense Date: | 30 April 2014 | ||||||||
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| Record Number: | CaltechTHESIS:05302014-112920946 | ||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechTHESIS:05302014-112920946 | ||||||||
| DOI: | 10.7907/PZ32-ZN60 | ||||||||
| Default Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||
| ID Code: | 8442 | ||||||||
| Collection: | CaltechTHESIS | ||||||||
| Deposited By: | Artur Menzeleev | ||||||||
| Deposited On: | 31 May 2014 00:04 | ||||||||
| Last Modified: | 04 Oct 2019 00:05 |
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