Introductory quantum mechanics with MATLAB : for atoms, molecules, clusters, and nanocrystals / James R. Chelikowsky.
| Author/creator | Chelikowsky, James R. author. |
| Format | Book |
| Publication | Weinheim, Germany : Wiley-VCH, [2019] |
| Copyright Date | ©2019 |
| Description | xii, 212 pages : illustrations ; 25 cm |
| Subjects |
| Contents | 1. INTRODUCTION. Different Is Usually Controversial -- The Plan: Addressing Dirac's Challenge -- 2. THE HYDROGEN ATOM. The Bohr Model -- The Schrödinger Equation -- The Electronic Structure of Atoms and the Periodic Table -- 3. MANY-ELECTRON ATOMS. The Variational Principle -- Estimating the Energy of a Helium Atom -- The Hartree Approximation -- The Hartree-Fock Approximation -- 4. THE FREE ELECTRON GAS. Free Electrons -- Hartree-Fock Exchange in a Free Electron Gas -- 5. DENSITY FUNCTIONAL THEORY. Thomas-Fermi Theory -- The Kohn-Sham Equation -- 6. PSEUDOPOTENTIAL THEORY. The Pseudopotential Approximation -- Phillips-Kleinman Cancellation Theorem -- Pseudopotentials Within Density Functional Theory -- 7. METHODS FOR ATOMS. The Variational Approach -- Estimating the Energy of the Helium Atom -- Direct Integration -- Many-electron Atoms Using Density Functional Theory -- 8. METHODS FOR MOLECULES, CLUSTERS, AND NANOCRYSTALS. The H2 Molecule: Heitler-London Theory -- General Basis -- Plane Wave Basis -- Plane Waves Applied to Localized Systems -- Solving the Eigenvalue Problem -- An Example Using the Power Method -- 9. ENGINEERING QUANTUM MECHANICS. Computational Considerations -- Finite Difference Methods -- Special Diagonalization Methods: Subspace Filtering -- 10. ATOMS. Energy Levels -- Ionization Energies -- Hund's Rules -- Excited State Energies and Optical Absorption -- Polarizability -- 11. MOLECULES. Interacting Atoms -- Molecular Orbitals: Simplified -- Molecular Orbitals: Not Simplified -- Total Energy of a Molecule from the Kohn-Sham Equations -- Optical Excitations -- Time-dependent Density Functional Theory -- Polarizability -- The Vibrational Stark Effect in Molecules -- 12. ATOMIC CLUSTERS. Defining a Cluster -- The Structure of a Cluster -- Using Simulated Annealing for Structural Properties -- Genetic Algorithms -- Other Methods for Determining Structural Properties -- Electronic Properties of a Cluster -- The Electronic Polarizability of Clusters -- The Optical Properties of Clusters -- The Role of Temperature on Excited-state Properties -- Magnetic Clusters of Iron -- 13. NANOCRYSTALS. Semiconductor Nanocrystals: Silicon -- Intrinsic Properties -- Electronic Properties -- Effective Mass Theory -- Vibrational Properties -- Example of Vibrational Modes for Si Nanocrystals -- Extrinsic Properties of Silicon Nanocrystals -- Example of Phosphorus-Doped Silicon Nanocrystals -- Appendix A. Units -- Appendix B. A working electronic structure code. |
| Abstract | "Designed to be an accessible guide to quantum theory and its applications. The textbook uses the popular MATLAB programming language for the analytical and numerical solution of quantum mechanical problems, with a particular focus on clusters and assemblies of atoms.... Presents the material in a didactical manner to help students grasp the concepts and applications of quantum theory; covers ... cutting-edge topics such as clusters, nanocrystals, transitions and organic molecules; offers MATLAB codes to solve real-life quantum mechanical problems. Written for master's and PhD students in physics, chemistry, material science, and engineering sciences, Introductory Quantum Mechanics with MATLAB contains an accessible approach to understanding the concepts of quantum theory applied to atoms, clusters, and crystals"--Publisher. |
| Bibliography note | Includes bibliographical references and index. |
| Issued in other form | ebook version : 9783527655007 |
| Genre/form | Textbooks. |
| Genre/form | Textbooks. |
| ISBN | 9783527409266 (pbk.) |
| ISBN | 3527409262 (pbk.) |