Preface to the Second Edition

Preface to First Edition

About the Companion Website 

1 What is Density Functional Theory?

2 DFT Calculations for simple Solids

3 Nuts and Bolts of DFT Calculations

4 Accuracy of DFT Calculations

5 DFT Calculations for Surface of Solids

6 DFT Calculations of Vibarational Frequencies

7 Calculating Rate of Chemicla Progress Using Transition State Theory

8 Predicting Equilibrium Phase Diagrams and Electrochemistry Using Open Ensemble Methods

9 Electronic Structure and Magnetic Properties

10 B Ab Initio Molecular Dynamics

11 Methods Beyond “Standard” Calculations 

Index