國立虎尾科技大學 |

Efficient Algorithms for Simulations of Quantum Chemical Systems.

紀錄類型:	書目-語言資料,手稿 : Monograph/item
正題名/作者:	Efficient Algorithms for Simulations of Quantum Chemical Systems./
作者:	Loaiza Ganem, Ignacio.
面頁冊數:	1 online resource (97 pages)
附註:	Source: Dissertations Abstracts International, Volume: 84-12, Section: B.
Contained By:	Dissertations Abstracts International84-12B.
標題:	Chemistry. -
電子資源:	click for full text (PQDT)
ISBN:	9798379764449

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

Efficient Algorithms for Simulations of Quantum Chemical Systems. - 1 online resource (97 pages)

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

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

Includes bibliographical references

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.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2024

Mode of access: World Wide Web

ISBN: 9798379764449Subjects--Topical Terms:

593913
Chemistry.
Subjects--Index Terms:

Electronic structureIndex Terms--Genre/Form:

554714
Electronic books.

Efficient Algorithms for Simulations of Quantum Chemical Systems.
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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.
504 $a Includes bibliographical references
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.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2024
538 $a Mode of access: World Wide Web
650 4 $a Chemistry. $3 593913
650 4 $a Physical chemistry. $3 1148725
650 4 $a Quantum physics. $3 1179090
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
655 7 $a Electronic books. $2 local $3 554714
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690 $a 0494
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