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Efficient Algorithms for Simulations...

Loaiza Ganem, Ignacio.

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Efficient Algorithms for Simulations of Quantum Chemical Systems.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Efficient Algorithms for Simulations of Quantum Chemical Systems./
作者:	Loaiza Ganem, Ignacio.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2023,
面頁冊數:	97 p.
附註:	Source: Dissertations Abstracts International, Volume: 84-12, Section: B.
Contained By:	Dissertations Abstracts International84-12B.
標題:	Quantum physics. -
電子資源:	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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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.
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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
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690 $a 0494
690 $a 0485
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