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Toward simulating complex systems wi...

Kenion-Hanrath, Rachel Lynn.

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Toward simulating complex systems with quantum effects.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Toward simulating complex systems with quantum effects./
Author:	Kenion-Hanrath, Rachel Lynn.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2017,
Description:	137 p.
Notes:	Source: Dissertation Abstracts International, Volume: 78-06(E), Section: B.
Contained By:	Dissertation Abstracts International78-06B(E).
Subject:	Chemistry. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10253792
ISBN:	9781369561067

Toward simulating complex systems with quantum effects.
Kenion-Hanrath, Rachel Lynn.

Toward simulating complex systems with quantum effects. - Ann Arbor : ProQuest Dissertations & Theses, 2017 - 137 p.

Source: Dissertation Abstracts International, Volume: 78-06(E), Section: B.

Thesis (Ph.D.)--Cornell University, 2017.

Quantum effects like tunneling, coherence, and zero point energy often play a significant role in phenomena on the scales of atoms and molecules. However, the exact quantum treatment of a system scales exponentially with dimensionality, making it impractical for characterizing reaction rates and mechanisms in complex systems. An ongoing effort in the field of theoretical chemistry and physics is extending scalable, classical trajectory-based simulation methods capable of capturing quantum effects to describe dynamic processes in many-body systems; in the work presented here we explore two such techniques.

ISBN: 9781369561067Subjects--Topical Terms:

516420
Chemistry.

Toward simulating complex systems with quantum effects.
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020 $a 9781369561067
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100 1 $a Kenion-Hanrath, Rachel Lynn. $3 3284578
245 1 0 $a Toward simulating complex systems with quantum effects.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2017
300 $a 137 p.
500 $a Source: Dissertation Abstracts International, Volume: 78-06(E), Section: B.
500 $a Advisers: Nandini Ananth; Fernando Escobedo.
502 $a Thesis (Ph.D.)--Cornell University, 2017.
520 $a Quantum effects like tunneling, coherence, and zero point energy often play a significant role in phenomena on the scales of atoms and molecules. However, the exact quantum treatment of a system scales exponentially with dimensionality, making it impractical for characterizing reaction rates and mechanisms in complex systems. An ongoing effort in the field of theoretical chemistry and physics is extending scalable, classical trajectory-based simulation methods capable of capturing quantum effects to describe dynamic processes in many-body systems; in the work presented here we explore two such techniques.
520 $a First, we detail an explicit electron, path integral (PI)-based simulation protocol for predicting the rate of electron transfer in condensed-phase transition metal complex systems. Using a PI representation of the transferring electron and a classical representation of the transition metal complex and solvent atoms, we compute the outer sphere free energy barrier and dynamical recrossing factor of the electron transfer rate while accounting for quantum tunneling and zero point energy effects. We are able to achieve this employing only a single set of force field parameters to describe the system rather than parameterizing along the reaction coordinate. Following our success in describing a simple model system, we discuss our next steps in extending our protocol to technologically relevant materials systems.
520 $a The latter half focuses on the Mixed Quantum-Classical Initial Value Representation (MQC-IVR) of real-time correlation functions, a semiclassical method which has demonstrated its ability to "tune'' between quantum- and classical-limit correlation functions while maintaining dynamic consistency. Specifically, this is achieved through a parameter that determines the quantumness of individual degrees of freedom. Here, we derive a semiclassical correction term for the MQC-IVR to systematically characterize the error introduced by different choices of simulation parameters, and demonstrate the ability of this approach to optimize MQC-IVR simulations.
590 $a School code: 0058.
650 4 $a Chemistry. $3 516420
650 4 $a Theoretical physics. $3 2144760
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710 2 $a Cornell University. $b Chemical Engineering. $3 3284480
773 0 $t Dissertation Abstracts International $g 78-06B(E).
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791 $a Ph.D.
792 $a 2017
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10253792