Materials modelling using density functional theory: properties and predictions

This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrodinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in.

Cover; Preface; Acknowledgments; Contents; Notation; 1 Computational materials modelling from first principles; 1.1 Density functional theory; 1.2 Examples of materials modelling from first principles; 1.3 Timeline of DFT calculations in materials modelling; 1.4 Reasons behind the popularity of density functional theory; 1.5 Atomistic materials modelling and emergent properties; 2 Many-body Schrödinger equation; 2.1 The Coulomb interaction; 2.2 Many-body Schrödinger equation; 2.3 Atomic units; 2.4 Clamped nuclei approximation; 2.5 Independent electrons approximation; 2.6 Exclusion principle.

2.7 Mean-field approximation2.8 Hartree -- Fock equations; 2.9 Kohn -- Sham equations; 3 Density functional theory; 3.1 Total energy of the electronic ground state; 3.2 Kohn -- Sham equations; 3.3 The local density approximation; 3.4 Self-consistent calculations; 3.5 Remit of density functional theory and limitations; 4 Equilibrium structures of materials: fundamentals; 4.1 The adiabatic approximation; 4.2 Atomic forces; 4.3 Calculating atomic forces using classical electrostatics; 4.4 How to find the equilibrium configuration using calculated forces.

5 Equilibrium structures of materials: c…