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

Persistent Link:
http://hdl.handle.net/10150/195342
Title:
Accurate Non-Born--Oppenheimer Variational Calculations of Small Molelcular Systems
Author:
Bubin, Sergiy
Issue Date:
2006
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
Keywords:
variational calculations; non-Born-Oppenheimer calculations; few-electron molecular systems
Degree Name:
PhD
Degree Level:
doctoral
Degree Program:
Physics; Graduate College
Degree Grantor:
University of Arizona
Advisor:
Adamowicz, Ludwik
Committee Chair:
Adamowicz, Ludwik

Full metadata record

DC FieldValue Language
dc.language.isoENen_US
dc.titleAccurate Non-Born--Oppenheimer Variational Calculations of Small Molelcular Systemsen_US
dc.creatorBubin, Sergiyen_US
dc.contributor.authorBubin, Sergiyen_US
dc.date.issued2006en_US
dc.publisherThe University of Arizona.en_US
dc.rightsCopyright © 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.en_US
dc.description.abstractThe 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.en_US
dc.typetexten_US
dc.typeElectronic Dissertationen_US
dc.subjectvariational calculationsen_US
dc.subjectnon-Born-Oppenheimer calculationsen_US
dc.subjectfew-electron molecular systemsen_US
thesis.degree.namePhDen_US
thesis.degree.leveldoctoralen_US
thesis.degree.disciplinePhysicsen_US
thesis.degree.disciplineGraduate Collegeen_US
thesis.degree.grantorUniversity of Arizonaen_US
dc.contributor.advisorAdamowicz, Ludwiken_US
dc.contributor.chairAdamowicz, Ludwiken_US
dc.contributor.committeememberMonti, Oliveren_US
dc.contributor.committeememberPesci, Adrianaen_US
dc.contributor.committeememberSanov, Andreien_US
dc.contributor.committeememberWing, Williamen_US
dc.identifier.proquest1695en_US
dc.identifier.oclc137356768en_US
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