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

Date
2022-08-05
Authors
Khamoshi, Armin
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Unknown
Abstract

Conventional 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.

Description
Advisor
Scuseria, Gustavo E
Degree
Doctor of Philosophy
Type
Thesis
Keywords
Strong correlation problem, quantum chemistry, quantum algorithms, geminal based methods, AGP-based methods, Jastrow AGP, unitary coupled cluster, coupled cluster theory
Citation

Khamoshi, Armin. "Correlating AGP on quantum and classical computers: A theoretical and computational study." (2022) Diss., Rice University. https://hdl.handle.net/1911/113251.

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