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Quantum Boltzmann Preserving Molecul...

Jung, Kenneth Albert.

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Quantum Boltzmann Preserving Molecular Dynamics Beyond the Linear Response Regime.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Quantum Boltzmann Preserving Molecular Dynamics Beyond the Linear Response Regime./
作者:	Jung, Kenneth Albert.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2019,
面頁冊數:	132 p.
附註:	Source: Dissertations Abstracts International, Volume: 81-03, Section: B.
Contained By:	Dissertations Abstracts International81-03B.
標題:	Chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13810041
ISBN:	9781088316771

Quantum Boltzmann Preserving Molecular Dynamics Beyond the Linear Response Regime.
Jung, Kenneth Albert.

Quantum Boltzmann Preserving Molecular Dynamics Beyond the Linear Response Regime. - Ann Arbor : ProQuest Dissertations & Theses, 2019 - 132 p.

Source: Dissertations Abstracts International, Volume: 81-03, Section: B.

Thesis (Ph.D.)--Yale University, 2019.

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

The theory of nonlinear response functions is combined with a general quantum Boltzmann preserving classical dynamics known as Matsubara dynamics to provide a practical means of performing simulations capable of including important quantum statistical effects that arise from zero point energy and tunneling contributions. A relationship is shown to exist between imaginary time-ordered paths and Boltzmann preserving classical dynamics for multi-time correlation functions that mirrors the ideas of Wigner-Weyl symmetrization. The resulting theory is difficult to implement due to the presence of a phase factor that converts the classical Boltzmann distribution to a quantum one and further approximations are made to reach a ring polymer form of the second-order response function. This form of the response function will allow for practical simulations of nonlinear spectroscopy to be performed that include nuclear quantum effects. A brief excursion into the nonadiabatic realm by means of a novel mapping approach also is presented. This ansatz defines an Ehrenfest-like dynamics for the electronic degrees of freedom described by a single bosonic degree of freedom.

ISBN: 9781088316771Subjects--Topical Terms:

516420
Chemistry.
Subjects--Index Terms:

Double kubo

Quantum Boltzmann Preserving Molecular Dynamics Beyond the Linear Response Regime.
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245 1 0 $a Quantum Boltzmann Preserving Molecular Dynamics Beyond the Linear Response Regime.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2019
300 $a 132 p.
500 $a Source: Dissertations Abstracts International, Volume: 81-03, Section: B.
500 $a Advisor: Batista, Victor S.
502 $a Thesis (Ph.D.)--Yale University, 2019.
506 $a This item must not be sold to any third party vendors.
520 $a The theory of nonlinear response functions is combined with a general quantum Boltzmann preserving classical dynamics known as Matsubara dynamics to provide a practical means of performing simulations capable of including important quantum statistical effects that arise from zero point energy and tunneling contributions. A relationship is shown to exist between imaginary time-ordered paths and Boltzmann preserving classical dynamics for multi-time correlation functions that mirrors the ideas of Wigner-Weyl symmetrization. The resulting theory is difficult to implement due to the presence of a phase factor that converts the classical Boltzmann distribution to a quantum one and further approximations are made to reach a ring polymer form of the second-order response function. This form of the response function will allow for practical simulations of nonlinear spectroscopy to be performed that include nuclear quantum effects. A brief excursion into the nonadiabatic realm by means of a novel mapping approach also is presented. This ansatz defines an Ehrenfest-like dynamics for the electronic degrees of freedom described by a single bosonic degree of freedom.
590 $a School code: 0265.
650 4 $a Chemistry. $3 516420
650 4 $a Theoretical physics. $3 2144760
653 $a Double kubo
653 $a Matsubara dynamics
653 $a Multi-time correlation function
653 $a Path Integral
690 $a 0485
690 $a 0753
710 2 $a Yale University. $b Chemistry. $3 2101664
773 0 $t Dissertations Abstracts International $g 81-03B.
790 $a 0265
791 $a Ph.D.
792 $a 2019
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13810041