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Efficient Algorithms for Simulations...

Loaiza Ganem, Ignacio.

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Efficient Algorithms for Simulations of Quantum Chemical Systems.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Efficient Algorithms for Simulations of Quantum Chemical Systems./
Author:	Loaiza Ganem, Ignacio.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2023,
Description:	97 p.
Notes:	Source: Dissertations Abstracts International, Volume: 84-12, Section: B.
Contained By:	Dissertations Abstracts International84-12B.
Subject:	Quantum physics. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30246810
ISBN:	9798379764449

Efficient Algorithms for Simulations of Quantum Chemical Systems.
Loaiza Ganem, Ignacio.

Efficient Algorithms for Simulations of Quantum Chemical Systems. - Ann Arbor : ProQuest Dissertations & Theses, 2023 - 97 p.

Source: Dissertations Abstracts International, Volume: 84-12, Section: B.

Thesis (Ph.D.)--University of Toronto (Canada), 2023.

This item must not be sold to any third party vendors.

Even though the physical equations that model chemical systems are known, the complexity of solving, and sometimes even representing such equations, escalates exponentially with the system size for an arbitrary chemical system. However, many different approximations can be made and efficient algorithms found for the accurate description of some chemical systems of interest with reasonable computational effort. In this work, we propose efficient algorithms for the solution of three problems of chemical interest, namely: the electronic structure problem using quantum computers the simulation of chemical reactions on metallic surfaces and modelling the absorption of solar radiation by light harvesting molecules. All of the proposed algorithms work within larger frameworks. We start by discussing the importance of each given problem, after which we cover the necessary background for all the used frameworks and show the details on how our proposed algorithms make these frameworks more efficient.

ISBN: 9798379764449Subjects--Topical Terms:

726746
Quantum physics.
Subjects--Index Terms:

Electronic structure

Efficient Algorithms for Simulations of Quantum Chemical Systems.
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245 1 0 $a Efficient Algorithms for Simulations of Quantum Chemical Systems.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2023
300 $a 97 p.
500 $a Source: Dissertations Abstracts International, Volume: 84-12, Section: B.
500 $a Advisor: Izmaylov, Artur.
502 $a Thesis (Ph.D.)--University of Toronto (Canada), 2023.
506 $a This item must not be sold to any third party vendors.
520 $a Even though the physical equations that model chemical systems are known, the complexity of solving, and sometimes even representing such equations, escalates exponentially with the system size for an arbitrary chemical system. However, many different approximations can be made and efficient algorithms found for the accurate description of some chemical systems of interest with reasonable computational effort. In this work, we propose efficient algorithms for the solution of three problems of chemical interest, namely: the electronic structure problem using quantum computers the simulation of chemical reactions on metallic surfaces and modelling the absorption of solar radiation by light harvesting molecules. All of the proposed algorithms work within larger frameworks. We start by discussing the importance of each given problem, after which we cover the necessary background for all the used frameworks and show the details on how our proposed algorithms make these frameworks more efficient.
590 $a School code: 0779.
650 4 $a Quantum physics. $3 726746
650 4 $a Physical chemistry. $3 1981412
650 4 $a Chemistry. $3 516420
653 $a Electronic structure
653 $a Hamiltonian simulation
653 $a Metallic surface
653 $a Nonadiabatic dynamics
653 $a Quantum computing
653 $a Solar light absorption
690 $a 0599
690 $a 0494
690 $a 0485
710 2 $a University of Toronto (Canada). $b Chemistry. $3 3178441
773 0 $t Dissertations Abstracts International $g 84-12B.
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792 $a 2023
793 $a English
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30246810