Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory

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dc.contributor.advisorScuseria, Gustavo Een_US
dc.creatorGomez, John A.en_US
dc.date.accessioned2017-08-01T17:34:29Zen_US
dc.date.available2017-08-01T17:34:29Zen_US
dc.date.created2017-05en_US
dc.date.issued2017-03-14en_US
dc.date.submittedMay 2017en_US
dc.date.updated2017-08-01T17:34:29Zen_US
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.en_US
dc.format.mimetypeapplication/pdfen_US
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>.en_US
dc.identifier.urihttps://hdl.handle.net/1911/96063en_US
dc.language.isoengen_US
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.en_US
dc.subjectspin projected Hartree-Focken_US
dc.subjectcoupled cluster theoryen_US
dc.subjectstrong correlationen_US
dc.titleIncorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theoryen_US
dc.typeThesisen_US
dc.type.materialTexten_US
thesis.degree.departmentApplied Physicsen_US
thesis.degree.disciplineNatural Sciencesen_US
thesis.degree.grantorRice Universityen_US
thesis.degree.levelMastersen_US
thesis.degree.majorApplied Physics/Chemistryen_US
thesis.degree.nameMaster of Scienceen_US
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