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Numerical Methods for Cavity Quantum...

Liebenthal, Marcus Dante,

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Numerical Methods for Cavity Quantum-electrodynamics and the Exploration of Hybrid Light-matter States /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Numerical Methods for Cavity Quantum-electrodynamics and the Exploration of Hybrid Light-matter States // Marcus Dante Liebenthal.
Author:	Liebenthal, Marcus Dante,
Description:	1 electronic resource (130 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 85-12, Section: B.
Contained By:	Dissertations Abstracts International85-12B.
Subject:	Quantum physics. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31140129
ISBN:	9798382779782

Numerical Methods for Cavity Quantum-electrodynamics and the Exploration of Hybrid Light-matter States /
Liebenthal, Marcus Dante,

Numerical Methods for Cavity Quantum-electrodynamics and the Exploration of Hybrid Light-matter States /Marcus Dante Liebenthal. - 1 electronic resource (130 pages)

Source: Dissertations Abstracts International, Volume: 85-12, Section: B.

This dissertation explores the integration of quantum electrodynamics (QED) with electronic structure theory to accurately model and understand complex light-matter interactions within optical cavities. Clever designs of optical cavities have enabled experimentalists to achieve strong light-matter coupling, where the interaction between light and matter is so strong that new hybrid light-matter states emerge, known as polaritons. These polariton states can significantly alter molecular properties and chemical reactivity, leading to potential applications in quantum information processing, quantum materials, and light-driven chemical reactions. The dissertation focuses on the development of advanced quantum chemistry methods to capture cavity-induced effects and to provide a comprehensive understanding of the underlying physics.Several key elements of QED are presented, including discussions of QED generalizations of coupled-cluster (CC) and equation-of-motion (EOM) CC theories, as well as a framework to automate the optimization of many-body equations. The QED-CC methods are compared to QED generalizations of mean-field methods like density functional theory (DFT) and time-dependent DFT (TDDFT) for qualitative assessments of cavity-modified molecular properties. Specific topics addressed include the characterization of photon character within electron-attached excited states, and caution against the use of unmodified geometries obtained from cavity-free methods with the consideration of QED analytic gradients.By bridging quantum chemistry and QED, this research paves the way for new fundamental discoveries of light and matter coupling and provides a foundation for understanding and controlling cavity-modified chemistry in experimental settings. The dissertation reflects the substantial progress in modeling complex QED systems, despite challenges regarding their computational efficiency and accuracy.

English

ISBN: 9798382779782Subjects--Topical Terms:

726746
Quantum physics.
Subjects--Index Terms:

Coupled cluster theory

Numerical Methods for Cavity Quantum-electrodynamics and the Exploration of Hybrid Light-matter States /
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520 $a This dissertation explores the integration of quantum electrodynamics (QED) with electronic structure theory to accurately model and understand complex light-matter interactions within optical cavities. Clever designs of optical cavities have enabled experimentalists to achieve strong light-matter coupling, where the interaction between light and matter is so strong that new hybrid light-matter states emerge, known as polaritons. These polariton states can significantly alter molecular properties and chemical reactivity, leading to potential applications in quantum information processing, quantum materials, and light-driven chemical reactions. The dissertation focuses on the development of advanced quantum chemistry methods to capture cavity-induced effects and to provide a comprehensive understanding of the underlying physics.Several key elements of QED are presented, including discussions of QED generalizations of coupled-cluster (CC) and equation-of-motion (EOM) CC theories, as well as a framework to automate the optimization of many-body equations. The QED-CC methods are compared to QED generalizations of mean-field methods like density functional theory (DFT) and time-dependent DFT (TDDFT) for qualitative assessments of cavity-modified molecular properties. Specific topics addressed include the characterization of photon character within electron-attached excited states, and caution against the use of unmodified geometries obtained from cavity-free methods with the consideration of QED analytic gradients.By bridging quantum chemistry and QED, this research paves the way for new fundamental discoveries of light and matter coupling and provides a foundation for understanding and controlling cavity-modified chemistry in experimental settings. The dissertation reflects the substantial progress in modeling complex QED systems, despite challenges regarding their computational efficiency and accuracy.
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650 4 $a Analytical chemistry. $3 3168300
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653 $a Coupled cluster theory
653 $a Electronic structure theory
653 $a Quantum electrodynamics
653 $a Equation-of-motion
653 $a Coupled-cluster
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690 $a 0486
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790 $a 0071
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