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    Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory

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    Author
    Gomez, John A.
    Date
    2017-03-14
    Advisor
    Scuseria, Gustavo E
    Degree
    Master of Science
    Abstract
    In 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.
    Keyword
    spin projected Hartree-Fock; coupled cluster theory; strong correlation
    Citation
    Gomez, John A.. "Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory." (2017) Master’s Thesis, Rice University. http://hdl.handle.net/1911/96063.
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    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892