Numerical Quantum Dynamics

by
Format: Hardcover
Pub. Date: 2002-04-01
Publisher(s): Kluwer Academic Pub
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Summary

This book describes computational methods used in quantum dynamics with emphasis on small quantum systems. Computational physics is a fundamental physical discipline at the forefront of physical research. Thus it is an indisputable fact that computational physics form part of the essential landscape of physical science and education. In the present state of scientific knowledge the importance of quantum dynamics is commonplace. Computational quantum dynamics involves the use of computer calculations and simulations to solve quantum physical problems. Following a brief introduction to quantum dynamics the book revisits approximation techniques based on perturbational theory and variationalmethods. This discussion includes Hartree-Fock and density functional theory and quantum Monte Carlo methods. The next chapter presents the concepts of finite differences. Central in this chapter is the discretization in time and space. Later chapters concentrate on discrete variable techniques based on orthogonal polynomials, finite element and B-splinemethods for both time-independent and time-dependent problems and the combination of different computational techniques. The final chapter contains a list of useful sources for computational software and program codes. This book is primarily aimed at advanced students and graduates and researchers in theoretical and computational physics or chemistry and bridges the gap between quantum textbooks and computational research. Although not essential, the reader should have a basic background in quantum physics and some knowledge of numerical analysis would be helpful in reading this book.

Table of Contents

List of Figures
ix
List of Tables
xv
Preface xvi
Introduction to Quantum Dynamics
1(34)
The Schrodinger Equation
1(6)
Dirac Description of Quantum States
7(2)
Angular Momentum
9(5)
The Motion of Wave Packets
14(5)
The Quantum-Classical Correspondence
19(16)
Separability
35(20)
Classical and Quantum Integrability
35(3)
Separability in Three Dimensions
38(11)
Coordinates and Singularities
49(6)
Approximation by Perturbation
55(40)
The Rayleigh-Schrodinger Perturbation Theory
56(14)
1/N-Shift Expansions
70(7)
Approximative Symmetry
77(8)
Time-Dependent Perturbation Theory
85(10)
Approximation Techniques
95(38)
The Variational Principle
95(9)
The Hartree-Fock Method
104(2)
Density Functional Theory
106(2)
The Virial Theorem
108(10)
Quantum Monte Carlo Methods
118(15)
Finite Differences
133(22)
Initial Value Problems for Ordinary Differential Equations
133(2)
The Runge-Kutta Method
135(4)
Predictor-Corrector Methods
139(1)
Finite Differences in Space and Time
140(10)
The Numerov Method
150(5)
Discrete Variable Method
155(54)
Basic Idea
155(2)
Theory
157(8)
Orthogonal Polynomials and Special Functions
165(17)
Examples
182(18)
The Laguerre Mesh
200(9)
Finite Elements
209(46)
Introduction
210(2)
Unidimensional Finite Elements
212(18)
Adaptive Methods: Some Remarks
230(2)
B-Splines
232(3)
Two-Dimensional Finite Elements
235(13)
Using Different Numerical Techniques in Combination
248(7)
Software Sources
255(6)
Acknowledgments 261(2)
Index 263

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