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Molecular dynamics in exited systems; problems and application for photochemical reactions

Bachelor thesis
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URI
https://hdl.handle.net/11250/2785470
Date
2021
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  • Institutt for kjemi [1064]
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Abstract
 
 
This thesis aims to illustrate the limitations of quantum chemistry under the Born-Oppenheimer approx-imation, especially related to exited state systems and electronic transitions. Two of the most suitablemethods for excited state dynamics for photochemical processes, ab initio multiple spawning and tra-jectory surface hopping, are discussed as solutions to these problems in the context of applications.Further, possible future paths are discussed based on available literature including recent research basedon machine learning.
 
Publisher
NTNU

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