1 What Is Density Functional Theory? 2 DFT Calculations for Simple Solids 3 Nuts and Bolts of DFT Calculations 4 DFT Calculations for Surfaces of Solids 5 DFT Calculations of Vibrational Frequencies 6 Calculating Rates of Chemical Processes Using Transition State Theory 7 Equilibrium Phase Diagrams from Ab Initio Thermodynamics 8 Electronic Structure and Magnetic Properties 9 Ab Initio Molecular Dynamics 10 Accuracy and Methods beyond “Standard” Calculations
