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 |
|---|---|
| Form | electronic; electronic resource; remote |
| Extent | 1 online resource. |
| Publication date | 2017 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Associated with | Ward, Nicholas John |
|---|---|
| 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 |
|---|
Bibliographic information
| Statement of responsibility | Nicholas John Ward. |
|---|---|
| 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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