目次

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 Appendix A Units B Matlab codes Bibliography