Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory

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dc.contributor.advisorScuseria, Gustavo E
dc.creatorGomez, John A.
dc.date.accessioned2017-08-01T17:34:29Z
dc.date.available2017-08-01T17:34:29Z
dc.date.created2017-05
dc.date.issued2017-03-14
dc.date.submittedMay 2017
dc.date.updated2017-08-01T17:34:29Z
dc.description.abstractIn electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak correlation but captures a large portion of strong correlation. The theoretical description of many important processes, e.g. molecular dissociation, requires a method capable of accurately capturing both weak- and strong correlation simultaneously, and would likely benefit from a combined CC-SUHF approach. Based on what we have recently learned about SUHF written as particle-hole excitations out of a symmetry-adapted reference determinant, we here propose a heuristic coupled cluster doubles model to attenuate the dominant spin collective channel of the quadratic terms in the coupled cluster equations. Proof of principle results presented here are encouraging and point to several paths forward for improving the method further.
dc.format.mimetypeapplication/pdf
dc.identifier.citationGomez, John A.. "Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory." (2017) Master’s Thesis, Rice University. <a href="https://hdl.handle.net/1911/96063">https://hdl.handle.net/1911/96063</a>.
dc.identifier.urihttps://hdl.handle.net/1911/96063
dc.language.isoeng
dc.rightsCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.
dc.subjectspin projected Hartree-Fock
dc.subjectcoupled cluster theory
dc.subjectstrong correlation
dc.titleIncorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory
dc.typeThesis
dc.type.materialText
thesis.degree.departmentApplied Physics
thesis.degree.disciplineNatural Sciences
thesis.degree.grantorRice University
thesis.degree.levelMasters
thesis.degree.majorApplied Physics/Chemistry
thesis.degree.nameMaster of Science
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