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Greedy algorithms for computations o...

Yale University.

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Greedy algorithms for computations of thermal correlation functions and simulations of nonadiabatic quantum dynamics.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Greedy algorithms for computations of thermal correlation functions and simulations of nonadiabatic quantum dynamics./
作者:	Chen, Xin.
面頁冊數:	183 p.
附註:	Adviser: Victor S. Batista.
Contained By:	Dissertation Abstracts International69-05B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3317078
ISBN:	9780549650218

Greedy algorithms for computations of thermal correlation functions and simulations of nonadiabatic quantum dynamics.
Chen, Xin.

Greedy algorithms for computations of thermal correlation functions and simulations of nonadiabatic quantum dynamics. - 183 p.

Adviser: Victor S. Batista.

Thesis (Ph.D.)--Yale University, 2008.

The matching pursuit/split operator Fourier transform (MP/SOFT) method, recently developed for propagation of multidimensional wavepackets, is generalized to calculations of thermal correlation functions and simulations of nonadiabatic quantum dynamics. The method combines a self-consistent iterative scheme for selection of coherent state basis functions and a greedy algorithm based on successive orthogonal projections of the selected basis functions onto the propagating state. The Bloch equation is integrated via imaginary-time propagation of the density matrix, exploiting its analogy with the time-dependent Schrodinger equation. The Heisenberg time-evolution operators, involved in the coordinate representations of thermal correlation functions, are analogously evaluated by real-time propagation in dynamically-adaptive coherent-state representations. Benchmark studies show that the resulting method can provide quantitative descriptions of both quantum coherence and classical dephasing dynamics, as well as the effect of temperature on the classical and quantum relaxation time scales. The extension to simulations of nonadiabatic quantum dynamics, implementing the unitary Trotter expansion of the time-evolution operator according to a nonperturbative scheme, offers significant advantages relative to earlier developments based on the first-order Dyson expansion. Applications to studies of quantum reaction dynamics in poly-atomic systems include the photophysics of pyrazine, described by the relaxation of 24-dimensional wavepackets at a conical intersection of coupled excited state potential energy surfaces, and the photoisomerization of the retinal chromophore in visual rhodopsin, modeled by 25-dimensional wavepackets evolving on electronically coupled potential energy surfaces.

ISBN: 9780549650218Subjects--Topical Terms:

560527
Chemistry, Physical.

Greedy algorithms for computations of thermal correlation functions and simulations of nonadiabatic quantum dynamics.
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502 $a Thesis (Ph.D.)--Yale University, 2008.
520 $a The matching pursuit/split operator Fourier transform (MP/SOFT) method, recently developed for propagation of multidimensional wavepackets, is generalized to calculations of thermal correlation functions and simulations of nonadiabatic quantum dynamics. The method combines a self-consistent iterative scheme for selection of coherent state basis functions and a greedy algorithm based on successive orthogonal projections of the selected basis functions onto the propagating state. The Bloch equation is integrated via imaginary-time propagation of the density matrix, exploiting its analogy with the time-dependent Schrodinger equation. The Heisenberg time-evolution operators, involved in the coordinate representations of thermal correlation functions, are analogously evaluated by real-time propagation in dynamically-adaptive coherent-state representations. Benchmark studies show that the resulting method can provide quantitative descriptions of both quantum coherence and classical dephasing dynamics, as well as the effect of temperature on the classical and quantum relaxation time scales. The extension to simulations of nonadiabatic quantum dynamics, implementing the unitary Trotter expansion of the time-evolution operator according to a nonperturbative scheme, offers significant advantages relative to earlier developments based on the first-order Dyson expansion. Applications to studies of quantum reaction dynamics in poly-atomic systems include the photophysics of pyrazine, described by the relaxation of 24-dimensional wavepackets at a conical intersection of coupled excited state potential energy surfaces, and the photoisomerization of the retinal chromophore in visual rhodopsin, modeled by 25-dimensional wavepackets evolving on electronically coupled potential energy surfaces.
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