Correlating AGP on quantum and classical computers: A theoretical and computational study

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dc.contributor.advisorScuseria, Gustavo E
dc.creatorKhamoshi, Armin
dc.date.accessioned2022-09-23T16:30:31Z
dc.date.available2023-08-01T05:01:13Z
dc.date.created2022-08
dc.date.issued2022-08-05
dc.date.submittedAugust 2022
dc.date.updated2022-09-23T16:30:31Z
dc.description.abstractConventional methods to solve quantum many-body problems in physics and chemistry often struggle in the strongly correlated regime. Recent advances in quantum computing hardware have opened up new ways to tackle the strong correlation problem; however, existing hybrid quantum-classical algorithms typically start from conventional classical methods or take inspiration from them. In this thesis, we develop novel correlation methods on classical and quantum computers that are based the anti-symmetrized geminal power (AGP) wavefunction---a state equivalent to the number projected Bardeen--Cooper--Schrieffer (BCS) wavefunction. Our methods fall under the larger category of merging coupled cluster theory with symmetry--breaking and restoration. We showcase benchmark calculations for model Hamiltonians that exhibit strong correlation that are prototypical of those in molecules and condensed matter systems and demonstrate that our methods have the potential to address strong correlation in attractive and repulsive systems on an equal footing.
dc.embargo.terms2023-08-01
dc.format.mimetypeapplication/pdf
dc.identifier.citationKhamoshi, Armin. "Correlating AGP on quantum and classical computers: A theoretical and computational study." (2022) Diss., Rice University. <a href="https://hdl.handle.net/1911/113251">https://hdl.handle.net/1911/113251</a>.
dc.identifier.urihttps://hdl.handle.net/1911/113251
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.subjectStrong correlation problem
dc.subjectquantum chemistry
dc.subjectquantum algorithms
dc.subjectgeminal based methods
dc.subjectAGP-based methods
dc.subjectJastrow AGP
dc.subjectunitary coupled cluster
dc.subjectcoupled cluster theory
dc.titleCorrelating AGP on quantum and classical computers: A theoretical and computational study
dc.typeThesis
dc.type.materialText
thesis.degree.departmentPhysics and Astronomy
thesis.degree.disciplineNatural Sciences
thesis.degree.grantorRice University
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy
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