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Band Theory and Beyond: Applications of Quantum Algorithms for Quantum Chemistry

In the past two decades, myriad algorithms to elucidate the characteristics and dynamics of molecular systems have been developed for quantum computers. In this dissertation, we explore how these algorithms can be adapted to other fields, both to closely related subjects such as materials science, and more surprising subjects such as information theory. Special emphasis is placed on the Variational Quantum Eigensolver algorithm adapted to solve band structures of a periodic system; three distinct implementations are developed, each with its own advantages and disadvantages. We also see how unitary quantum circuits designed to model individual electron excitations within a molecule can be modified to prepare a quantum states strictly orthogonal to a space of known states, an important component to solve problems in thermodynamics and spectroscopy. Finally, we see how the core behavior in several quantum algorithms originally developed for quantum chemistry can be adapted to implement compressive sensing, a protocol in information theory for extrapolating large amounts of information from relatively few measurements. This body of work demonstrates that quantum algorithms developed to study molecules have immense interdisciplinary uses in fields as varied as materials science and information theory.

Identiferoai:union.ndltd.org:unt.edu/info:ark/67531/metadc1944298
Date05 1900
CreatorsSherbert, Kyle Matthew
ContributorsBuongiorno Nardelli, Marco, Andreussi, Oliviero, Rostovtsev, Yuri, Fornari, Marco, Shaw, Harry C
PublisherUniversity of North Texas
Source SetsUniversity of North Texas
LanguageEnglish
Detected LanguageEnglish
TypeThesis or Dissertation
FormatText
RightsPublic, Sherbert, Kyle Matthew, Copyright, Copyright is held by the author, unless otherwise noted. All rights Reserved.

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