The Resource Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method, Patrick Ryan Thomas

Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method, Patrick Ryan Thomas

Label
Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method
Title
Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method
Statement of responsibility
Patrick Ryan Thomas
Creator
Contributor
Author
Subject
Genre
Language
eng
Summary
Large simulation cell sizes, relativistic effects, and the need to correctly model excited state properties are major impediments to the accurate prediction of the optical properties of candidate materials for solid-state laser crystal and luminescent applications. To overcome these challenges, new methods must be created to improve the electron orbital wavefunction and interactions. In this work, a method has been developed to create new analytical four-component, fully-relativistic and single-component scalar relativistic descriptions of the atomic orbital wave functions from Grasp2K numerically represented atomic orbitals. In addition, adapted theory for the calculation of the relativistic kinetic energy contribution to Hamiltonian which bypasses directly solving the Dirac equation has been explicated. The orbital description improvements are tested against YAG, YBCO, SnO2 and BiF3. The improvements to the basis set reflect an improvement in both computational speed and accuracy
http://bibfra.me/vocab/relation/advisor
inSrhtmFHmY
Cataloging source
UMK
http://library.link/vocab/creatorDate
1983-
http://library.link/vocab/creatorName
Thomas, Patrick Ryan
Degree
M.S.
Dissertation note
(Department of Physics).
Dissertation year
2014.
Granting institution
University of Missouri-Kansas City,
Illustrations
illustrations
Index
no index present
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
  • theses
http://library.link/vocab/relatedWorkOrContributorDate
1976-
http://library.link/vocab/relatedWorkOrContributorName
Rulis, Paul Michael
http://library.link/vocab/subjectName
  • Biomolecules
  • Electronic structure
Label
Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method, Patrick Ryan Thomas
Instantiates
Publication
Note
  • "A thesis in Physics."
  • Advisor: Paul Rulis
  • Vita
Antecedent source
not applicable
Bibliography note
Includes bibliographical references (pages 46-48)
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier.
Color
black and white
Content category
text
Content type code
txt
Content type MARC source
rdacontent.
Contents
Abstract -- List of illustrations -- List of tables -- Introduction -- Methods -- Scalar relativistic basis set improvements -- Adaptation of relativistic kinetic energy theory - Conclusions and future work -- References
Control code
904407425
Dimensions
unknown
Extent
1 online resource (49 pages)
File format
one file format
Form of item
online
Level of compression
mixed
Media category
computer
Media MARC source
rdamedia.
Media type code
c
Other physical details
illustrations.
Quality assurance targets
not applicable
Specific material designation
remote
System control number
(OCoLC)904407425
System details
  • The full text of the thesis available as an Adobe Acrobat .pdf file; Adobe Acrobat Reader required to view the file
  • Mode of access: World Wide Web
Label
Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method, Patrick Ryan Thomas
Publication
Note
  • "A thesis in Physics."
  • Advisor: Paul Rulis
  • Vita
Antecedent source
not applicable
Bibliography note
Includes bibliographical references (pages 46-48)
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier.
Color
black and white
Content category
text
Content type code
txt
Content type MARC source
rdacontent.
Contents
Abstract -- List of illustrations -- List of tables -- Introduction -- Methods -- Scalar relativistic basis set improvements -- Adaptation of relativistic kinetic energy theory - Conclusions and future work -- References
Control code
904407425
Dimensions
unknown
Extent
1 online resource (49 pages)
File format
one file format
Form of item
online
Level of compression
mixed
Media category
computer
Media MARC source
rdamedia.
Media type code
c
Other physical details
illustrations.
Quality assurance targets
not applicable
Specific material designation
remote
System control number
(OCoLC)904407425
System details
  • The full text of the thesis available as an Adobe Acrobat .pdf file; Adobe Acrobat Reader required to view the file
  • Mode of access: World Wide Web

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