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Quantum Dynamics of Interacting Elec...

Dunn, Ian Seth.

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Quantum Dynamics of Interacting Electrons and Phonons: Applications and Theoretical Developments.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Quantum Dynamics of Interacting Electrons and Phonons: Applications and Theoretical Developments./
Author:	Dunn, Ian Seth.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2020,
Description:	153 p.
Notes:	Source: Dissertations Abstracts International, Volume: 81-06, Section: B.
Contained By:	Dissertations Abstracts International81-06B.
Subject:	Computational physics. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=27548176
ISBN:	9781392376461

Quantum Dynamics of Interacting Electrons and Phonons: Applications and Theoretical Developments.
Dunn, Ian Seth.

Quantum Dynamics of Interacting Electrons and Phonons: Applications and Theoretical Developments. - Ann Arbor : ProQuest Dissertations & Theses, 2020 - 153 p.

Source: Dissertations Abstracts International, Volume: 81-06, Section: B.

Thesis (Ph.D.)--Columbia University, 2020.

This item is not available from ProQuest Dissertations & Theses.

In this thesis I explore the dynamical behavior of electrons and excitons interacting with quantized nuclear vibrations. In the first chapter I begin by introducing the notion of vibronic models and discussing their utility for modeling dynamical phenomena in the condensed phase. In the second chapter, I continue to detail a collaborative effort for modeling photophysics and transport dynamics in aggregates of the organic dye molecule perylene diimide (PDI). There I discuss how the vibronic signatures in steady-state photoluminescence spectra may be used to decode the microscopic couplings that determine the hybrid H and J aggregate behavior in PDI crystals. I then show how interference between these couplings has a substantial effect on controlling ballistic and diffusive transport dynamics. In the third chapter I continue to address the challenge of describing finite temperature dynamics in the Holstein model in the thermodynamic limit. Toward this end, I present approximate solutions via the cumulant expansion and discuss in detail the successes and limitations of this method. Finally, in the interest of providing fully quantum mechanical solutions for vibronic models in the nonperturbative intermediate coupling regime, in the fourth chapter I discuss the application of the numerically exact reduced hierarchical equations of motion (HEOM) method. I expose how for models such as the Holstein model that incorporate a finite bath of undamped harmonic oscillators, temperature-dependent instabilities arise in HEOM which corrupt the long-time dynamics. Through a projection-based approach, I demonstrate how these instabilities may be removed, obviating the need for a costly and poorly-behaved convergence procedure with respect to the hierarchy depth. I also present a numerical iterative approach for accomplishing this projection, intended for use in cases where a diagonalization-based projection proves too costly. Overall, this thesis delves into applications as well as approximate and numerically exact solutions of vibronic models.

ISBN: 9781392376461Subjects--Topical Terms:

3343998
Computational physics.
Subjects--Index Terms:

Cumulant

Quantum Dynamics of Interacting Electrons and Phonons: Applications and Theoretical Developments.
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245 1 0 $a Quantum Dynamics of Interacting Electrons and Phonons: Applications and Theoretical Developments.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2020
300 $a 153 p.
500 $a Source: Dissertations Abstracts International, Volume: 81-06, Section: B.
500 $a Includes supplementary digital materials.
500 $a Advisor: Reichman, David.
502 $a Thesis (Ph.D.)--Columbia University, 2020.
506 $a This item is not available from ProQuest Dissertations & Theses.
506 $a This item must not be sold to any third party vendors.
520 $a In this thesis I explore the dynamical behavior of electrons and excitons interacting with quantized nuclear vibrations. In the first chapter I begin by introducing the notion of vibronic models and discussing their utility for modeling dynamical phenomena in the condensed phase. In the second chapter, I continue to detail a collaborative effort for modeling photophysics and transport dynamics in aggregates of the organic dye molecule perylene diimide (PDI). There I discuss how the vibronic signatures in steady-state photoluminescence spectra may be used to decode the microscopic couplings that determine the hybrid H and J aggregate behavior in PDI crystals. I then show how interference between these couplings has a substantial effect on controlling ballistic and diffusive transport dynamics. In the third chapter I continue to address the challenge of describing finite temperature dynamics in the Holstein model in the thermodynamic limit. Toward this end, I present approximate solutions via the cumulant expansion and discuss in detail the successes and limitations of this method. Finally, in the interest of providing fully quantum mechanical solutions for vibronic models in the nonperturbative intermediate coupling regime, in the fourth chapter I discuss the application of the numerically exact reduced hierarchical equations of motion (HEOM) method. I expose how for models such as the Holstein model that incorporate a finite bath of undamped harmonic oscillators, temperature-dependent instabilities arise in HEOM which corrupt the long-time dynamics. Through a projection-based approach, I demonstrate how these instabilities may be removed, obviating the need for a costly and poorly-behaved convergence procedure with respect to the hierarchy depth. I also present a numerical iterative approach for accomplishing this projection, intended for use in cases where a diagonalization-based projection proves too costly. Overall, this thesis delves into applications as well as approximate and numerically exact solutions of vibronic models.
590 $a School code: 0054.
650 4 $a Computational physics. $3 3343998
650 4 $a Physical chemistry. $3 1981412
650 4 $a Theoretical physics. $3 2144760
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653 $a Exciton
653 $a HEOM
653 $a Holstein
653 $a Phonon
653 $a Spectroscopy
690 $a 0216
690 $a 0494
690 $a 0753
710 2 $a Columbia University. $b Chemical Physics. $3 3192599
773 0 $t Dissertations Abstracts International $g 81-06B.
790 $a 0054
791 $a Ph.D.
792 $a 2020
793 $a English
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=27548176