Capturing dynamic correlation with variational explicitly correlated wavefunctions
Abstract/Contents
- Abstract
- In this dissertation, we describe, implement, and test wavefunctions that describe short-range, so called dynamic correlation effects through the use of explicitly correlated geminal pair functions. We present both a single-configuration explicitly correlated analogue of a Hartree-Fock wavefunction, and a multi- configurational variant, a Geminal-augmented Complete Active Space Self Consistent Field method. These methods are designed to efficiently include dynamic correlation effects during variational optimization of the wavefunction, rather than resorting to a post hoc perturbation description. We test both methods on a number of model systems and show that the geminal-augmented wavefunction is capable of describing short-range correlation effects. In addition, we present a fully exact implementation of the algorithms necessary to evaluate the many-electron integrals that arise in explicitly correlated wavefunctions.
Description
Type of resource | text |
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Form | electronic; electronic resource; remote |
Extent | 1 online resource. |
Publication date | 2017 |
Issuance | monographic |
Language | English |
Creators/Contributors
Associated with | Ward, Nicholas John | |
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Associated with | Stanford University, Department of Chemistry. | |
Primary advisor | Martinez, Todd J. (Todd Joseph), 1968- | |
Thesis advisor | Martinez, Todd J. (Todd Joseph), 1968- | |
Thesis advisor | Fayer, Michael D | |
Thesis advisor | Markland, Thomas E | |
Advisor | Fayer, Michael D | |
Advisor | Markland, Thomas E |
Subjects
Genre | Theses |
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Bibliographic information
Statement of responsibility | Nicholas John Ward. |
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Note | Submitted to the Department of Chemistry. |
Thesis | Thesis (Ph.D.)--Stanford University, 2017. |
Location | electronic resource |
Access conditions
- Copyright
- © 2017 by Nicholas John Ward
- License
- This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).
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