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Rigorous time-dependent methods for simulations of quantum processes in multidimensional systems

Record Type:	Electronic resources : Monograph/item
Title/Author:	Rigorous time-dependent methods for simulations of quantum processes in multidimensional systems
Author:	Wu, Yinghua.
Description:	131 p.
Notes:	Director: Victor S. Batista.
Notes:	Source: Dissertation Abstracts International, Volume: 65-03, Section: B, page: 1344.
Contained By:	Dissertation Abstracts International65-03B.
Subject:	Chemistry, Physical.
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3125332
ISBN:	0496726226

Rigorous time-dependent methods for simulations of quantum processes in multidimensional systems
Wu, Yinghua.

Rigorous time-dependent methods for simulations of quantum processes in multidimensional systems [electronic resource] - 131 p.

Director: Victor S. Batista.

Thesis (Ph.D.)--Yale University, 2004.

Rigorous time-dependent methods are developed and applied to simulations of quantum processes in multidimensional systems. The approaches recursively apply the time-evolution operator as defined by semiclassical and quantum mechanical short time approximations. Semiclassical approaches involve efficient implementations of the time-sliced semiclassical initial-valued-representation method. The approaches are based on quadrature and importance sampling Monte Carlo methods for re-expanding the time-dependent wave function as represented by matching-pursuit coherent-state expansions. They are applied to a variety of model systems, including simulations of H2O photodissociation in the A&d15; 1B1 band. Calculations of partial- and total-photodissociation cross-sections, after photo-excitation of highly excited vibrational states of H2O show that the methods describe the overall photodissociation dynamics, and even subtle quantum mechanical details of the H2O spectroscopy, in excellent agreement with full quantum mechanical results. Quantum mechanical methodologies are developed by implementing the matching-pursuit algorithm to generalize the standard grid-based Split-Operator Fourier-Transform method to non-orthogonal, non-uniform and dynamically adaptive coherent-state representations. The accuracy and efficiency of these approaches are demonstrated by comparing the description of deep tunneling and long-time dynamics in low-dimensional model systems versus benchmark calculations. The novel methods are subsequently extended in terms of a gradient-based optimization technique to complex-valued coherent-state representations and applied to simulations of quantum tunneling in model systems with up to 20 coupled degrees of freedom.

ISBN: 0496726226Subjects--Topical Terms:

226924
Chemistry, Physical.

Rigorous time-dependent methods for simulations of quantum processes in multidimensional systems
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