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Introductory Quantum Mechanics with MATLAB: For Atoms, Molecules, Clusters, and Nanocrystals

Introductory Quantum Mechanics with MATLAB: For Atoms, Molecules, Clusters, and Nanocrystals

James R. Chelikowsky

ISBN: 978-3-527-40926-6

Nov 2018

240 pages




Written by a highly experienced author, this book fills the need for an accessible approach to grasping and working with the concepts of quantum theory. This is made possible by the use of MATLAB codes that allow the reader to experiment with the numerical techniques described.
The book is also unique in its complete coverage of such hot topics as clusters, nanocrystals, transitions and organic molecules, while illustrating the DFT, the variational and various other methods, as well as approximate wave functions.
Part 1 Theory
1 Introduction to quantum theory
2 One electron atoms
2.1 The Bohr atom
2.2 The Schrödinger equation
2.3 The electronic structure of atoms and the periodic table
3 Multi-electron systems: atoms and molecules
3.1 The variational principle
3.2 The Hartree approximation
3.3 The Hartree-Fock approximation
4 The electron gas
4.1 The free electron model
4.2 The Thomas-Fermi approximation
4.2 Exchange interactions
5 Density functional theory
5.1 The Hohenberg-Kohn-Sham Theory
5.2 The Kohn-Sham equation
6 Pseudopotential theory

Part 2 Numerical Methods
7 Methods for atoms
7.1 Variational methods
7.2 Integration methods
8 Methods for molecules and clusters
8.1 Basis set methods
8.2 Grid methods
8.3 Diagonalization methods
8.4 Filtering methods
9 MATLABR codes for atoms and molecules

Part 3 Applications
10 Atoms
10.1 Energy levels and orbitals
10.2 Ionization and affinity energies
10.3 Polarizabilities
11 Diatomic and Simple Molecues
11.1 Chemical trends and ionicity
11.2 Energy levels and orbitals
11.3 Binding energies and vibrational modes
12 Clusters
12.1 Special form of matter
12.2 The structure of clusters
12.2 Role of quantum confinement
12.2 Energy levels and orbitals
12.3 Binding energies and vibrational modes

A Units
B Matlab codes