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

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224 pages, parution le 06/11/2018
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Résumé

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.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 Schrodinger 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 Appendix A Units B Matlab codes BibliographyJames Chelikowsky is director of the center for computational materials at the University of Texas Austin. After earning his PhD at Berkeley, and a term as Postdoctoral Fellow there, he has worked at several universities as well as in private companies, like Exxon Research and Engineering, AT&T Bell Labs and Xerox Research Center. He has received several awards for his work, and serves on various scientific editorial and advisory boards. More than 270 publications bear his name. His research is centered on computational physics in materials science and the application of quantum theory to real materials. Special emphasis is placed on Much of my work is the nano-regime.

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Éditeur(s) Wiley
Auteur(s) James R. Chelikowsky
Parution 06/11/2018
Nb. de pages 224
EAN13 9783527409266

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