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    Accurate Non-Born--Oppenheimer Variational Calculations of Small Molelcular Systems

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    Author
    Bubin, Sergiy
    Issue Date
    2006
    Keywords
    variational calculations
    non-Born-Oppenheimer calculations
    few-electron molecular systems
    Advisor
    Adamowicz, Ludwik
    Committee Chair
    Adamowicz, Ludwik
    
    Metadata
    Show full item record
    Publisher
    The University of Arizona.
    Rights
    Copyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.
    Abstract
    The research overviewed in this dissertation concerns highly accurate variational calculations of small molecular systems without assuming the Born--Oppenheimer approximation. The centerpiece of the research is the use of different forms of explicitly correlated Gaussian basis functions. These basis functions allow analytical evaluation of all necessary matrix elements and provide a very powerful tool for solving quantum mechanical problems encountered in various areas of physics. Most of the derivations presented in the dissertation are done within the formalism of matrix differential calculus that has proven to be a very handy and effective way of dealing with explicitly correlated Gaussians. As this fomalism is not widely used in physics or chemistry, some mathematical background is provided. The expressions obtained theoretically were implemented in a computer code that was run quite extensively on several parallel computer systems during the period of the author's Ph.D. study. The results of many such calculations are presented and discussed. The dissertation is primarily based on the content of the papers that were published in coathorship with my scientific advisor and other collaborators in several scientific journals. It also includes some topics that were not considered in the publications but are essential for the completeness and good understanding of the presented work.
    Type
    text
    Electronic Dissertation
    Degree Name
    PhD
    Degree Level
    doctoral
    Degree Program
    Physics
    Graduate College
    Degree Grantor
    University of Arizona
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