Electronic Structure: Basic Theory and Practical Methods

Preface Acknowledgements Notation Part - 1: Overview and Background Topics Introduction Overview Theoretical Background Periodic Solids and Electron Bands Uniform Electron Gas and Simple Metals Part - 2: Density Functional Theory Density Functional Theory: Foundations The Kohn - Sham Auxiliary System Functionals for exchange and correlation Solving the Kohn-Sham equations Part - 3: Important Preliminaries on Atoms Electronic structure of atoms Pseudopotentials Part IV. Determination of Electronic Structure: The Three Basic Methods Plane waves and grids: basics Plane waves and grids: full calculations Localized orbitals: tight binding Localized orbitals: full calculations Augmented functions: APW, KKR, MTO Augmented functions: linear methods Part V. Predicting Properties of Matter from Electronic Structure - Recent Developments Quantum molecular dynamics (QMD) Response functions: photons, magnons Excitation spectra and optical properties Wannier functions Polarization, localization and Berry's phases Locality and linear scaling O (N) methods Where to find more Appendix - A: Functional equations Appendix - B: LSDA and GGA Functionals Appendix - C: Adiabatic Approximation Appendix - D: Response Functions and Green's Functions Appendix - E: Dielectric Functions and Optical Properties Appendix - F: Coulomb Interactions in Extended Systems Appendix - G: Stress From Electronic Structure Appendix - H: Energy and Stress Densities Appendix - I: Alternative Force Expressions Appendix - J: Scattering and Phase Shifts Appendix - K: Useful Relations and Formulas Appendix - L: Numerical Methods Appendix - M: Iterative Methods in Electronic Structure Appendix - N: Code for Empirical Pseudopotential and Tight - Binding Appendix - O: Units and Conversion Factors References Index