High-Accuracy and Low-Cost Electronic Structure Theory for Strongly Correlated Systems
2023-12
Loading...
View/Download File
Persistent link to this item
Statistics
View StatisticsJournal Title
Journal ISSN
Volume Title
Title
High-Accuracy and Low-Cost Electronic Structure Theory for Strongly Correlated Systems
Authors
Published Date
2023-12
Publisher
Type
Thesis or Dissertation
Abstract
Electronic structure theory is a powerful tool to study chemical systems, but it is very challenging to apply accurately to strongly correlated systems. Despite significant recent progress, a high-accuracy and low-cost electronic structure theory for strongly correlated systems is not available. This is partly related to the scarcity of accurate reference data for developing and testing improved theories, but it is also due to insufficient fundamental understanding of the ingredients necessary for a theory of a strongly correlated system to be accurate. This thesis addresses these issues. It includes benchmark studies on the spin-splitting energy of transition metals and their use to test a variety of wave function theories and density functionals in Kohn–Sham density functional theory, providing guidance as to which electronic structure method might be accurate for practical calculations, as well as providing accurate reference data for future theory development. It also contains the development of several analysis tools for improving fundamental understanding of existing theories. The results provide insight into the sources of errors in correlation energies and into improvements of existing theories. Finally, based on the discoveries of this work, a new theoretical framework named multiconfiguration density-coherence functional theory (MC-DCFT) is presented. The new theoretical framework provides an alternative approach to combining multiconfiguration wave functions with density functional theory, making it a promising method for further development.
Description
University of Minnesota Ph.D. dissertation. December 2023. Major: Chemistry. Advisor: Donald Truhlar. 1 computer file (PDF); viii, 132 pages.
Related to
Replaces
License
Collections
Series/Report Number
Funding information
Isbn identifier
Doi identifier
Previously Published Citation
Suggested citation
Zhang, Dayou. (2023). High-Accuracy and Low-Cost Electronic Structure Theory for Strongly Correlated Systems. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/260685.
Content distributed via the University Digital Conservancy may be subject to additional license and use restrictions applied by the depositor. By using these files, users agree to the Terms of Use. Materials in the UDC may contain content that is disturbing and/or harmful. For more information, please see our statement on harmful content in digital repositories.