Preface
Acknowledgements
About the author
Glossary
1 Introduction
1.1 Computational physics
1.1.1 Length-scales and efficiency
1.1.2 Approaches and milestones
1.1.3 Setting-up the simulations
References
2 Quantum-mechanical methods
2.1 General remarks
2.1.1 Two descriptions for the electronic structure methods
2.2 The Hartree-Fock method
2.3 Post HF schemes
2.3.1 Coupled cluster
2.3.2 Moller-Plesset perturbation theory
2.3.3 Configuration interaction
2.4 Density functional theory （DFT）
2.4.1 Exchange and correlation functionals
2.4.2 Pseudopotentials
2.4.3 Basis sets
2.4.4 Quantum transport calculations （DFT + non-equilibrium Green's functions）
2.5 Time-dependent density functional theory （TDDFT）
2.5.1 Computational scaling
2.6 Ab initio MD and electronic structure
2.6.1 Calculation of forces in electronic structure simulations
2.6.2 Car-Parrinello MD
2.7 Semi-empirical methods
2.7.1 The tight-binding scheme
References
3 Atomistic methods
3.1 Classical molecular dynamics
3.1.1 Basics of MD simulations
3.1.2 Boundary conditions
3.1.3 Forces in molecular dynamics
3.2 Setting environment conditions
3.2.1 Thermostats
3.2.2 Barustats
3.3 Integration schemes
3.4 General remarks on MD
References
4 Classical potentials and force fields
4.1 Classical pair potentials
4.1.1 Simple pair potentials
4.1.2 Bond-order potentials
4.2 Multi-body reactive force fields
4.2.1 Reactive force field （ReaxFF）
4.3 Force fields for biomolecules
4.4 Embedded atom method （EAM）
4.5 Water models
4.5.1 Explicit water models
4.5.2 Implicit water models
References
……
5 Mesoseopic particle methods
6 The Monte Carlo method
7 Multiseale， hybrid， and coarse-grained methods
8 Other common aspects
