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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.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Development of new quantum, semiclassical, and mixed quantum-classical methods for chemical dynamics simulations./
Author:	Burant, John Charles.
Description:	78 p.
Notes:	Director: John Charles Tully.
Contained By:	Dissertation Abstracts International63-03B.
Subject:	Chemistry, Physical. -
Online resource:	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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005 20110510
008 110510s2002 eng d
020 $a 0493602976
035 $a (UnM)AAI3046127
035 $a AAI3046127
040 $a UnM $c UnM
100 1 $a Burant, John Charles. $3 1260164
245 1 0 $a Development of new quantum, semiclassical, and mixed quantum-classical methods for chemical dynamics simulations.
300 $a 78 p.
500 $a Director: John Charles Tully.
500 $a Source: Dissertation Abstracts International, Volume: 63-03, Section: B, page: 1375.
502 $a Thesis (Ph.D.)--Yale University, 2002.
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.
590 $a School code: 0265.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Physics, Molecular. $3 1018648
690 $a 0494
690 $a 0609
710 2 0 $a Yale University. $3 515640
773 0 $t Dissertation Abstracts International $g 63-03B.
790 $a 0265
790 1 0 $a Tully, John Charles, $e advisor
791 $a Ph.D.
792 $a 2002
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3046127