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Development of new quantum, semiclas...

Burant, John Charles.

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Development of new quantum, semiclassical, and mixed quantum-classical methods for chemical dynamics simulations.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Development of new quantum, semiclassical, and mixed quantum-classical methods for chemical dynamics simulations./
作者:	Burant, John Charles.
面頁冊數:	78 p.
附註:	Director: John Charles Tully.
Contained By:	Dissertation Abstracts International63-03B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3046127
ISBN:	0493602976

Development of new quantum, semiclassical, and mixed quantum-classical methods for chemical dynamics simulations.
Burant, John Charles.

Development of new quantum, semiclassical, and mixed quantum-classical methods for chemical dynamics simulations. - 78 p.

Director: John Charles Tully.

Thesis (Ph.D.)--Yale University, 2002.

Three new tools for understanding chemical dynamics are proposed and tested on model systems. Primary emphasis has been placed on understanding and improving upon semiclassical (SC) and mixed quantum-classical (MQC) simulation techniques. An efficient representation scheme for use in fully quantum mechanical methods is proposed as well. There are three primary achievements in this work. First, the semiclassical initial value representation (SC-IVR) has been implemented in a time-slicing algorithm, showing improvement over previous SC methods and approaching the limit of full quantum path integrals. Second, the Bohm approach to quantum mechanics has been used to examine the MQC simulation of electronically nonadiabatic dynamics and to understand drawbacks of current MQC approaches. Third, a new discrete variable representation has been devised for describing wavefunctions in a compact manner.

ISBN: 0493602976Subjects--Topical Terms:

560527
Chemistry, Physical.

Development of new quantum, semiclassical, and mixed quantum-classical methods for chemical dynamics simulations.
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520 $a Three new tools for understanding chemical dynamics are proposed and tested on model systems. Primary emphasis has been placed on understanding and improving upon semiclassical (SC) and mixed quantum-classical (MQC) simulation techniques. An efficient representation scheme for use in fully quantum mechanical methods is proposed as well. There are three primary achievements in this work. First, the semiclassical initial value representation (SC-IVR) has been implemented in a time-slicing algorithm, showing improvement over previous SC methods and approaching the limit of full quantum path integrals. Second, the Bohm approach to quantum mechanics has been used to examine the MQC simulation of electronically nonadiabatic dynamics and to understand drawbacks of current MQC approaches. Third, a new discrete variable representation has been devised for describing wavefunctions in a compact manner.
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