Contents

pp v-viii

Preface

pp ix-x

Acknowledgments

pp xi-xii

Part I - First-Principles Calculations

pp 1-2

1 - A Short Primer on Quantum Mechanics

pp 3-34

2 - Density Functional Theory

pp 35-51

3 - Quantum Stress

pp 52-75

4 - Introduction to VASP

pp 76-102

Part II - Statistical Molecular Dynamics

pp 103-104

5 - Fundamentals of Statistical Mechanics

pp 105-157

6 - Fundamentals of Molecular Dynamics

pp 158-188

7 - Molecular Dynamics Time Integration Techniques

pp 189-203

8 - Temperature Control in MD Simulations

pp 204-224

9 - Andersen–Parrinello–Rahman Molecular Dynamics

pp 225-248

10 - Introduction to LAMMPS

pp 249-312

11 - Monte Carlo Methods

pp 313-344

12 - Langevin Equations and Dissipative Particle Dynamics

pp 345-372

13 - Nonequilibrium Molecular Dynamics

pp 373-406

Part III - Multiscale Modeling and Simulation

pp 407-408

14 - Virial Theorem and Virial Stress

pp 409-432

15 - Cauchy–Born Rule and Multiscale Methods

pp 433-458

16 - Statistical Theory of Cauchy Continuum

pp 459-471

17 - Multiscale Method (I): Multiscale Micromorphic Molecular Dynamics

pp 472-506

18 - Multiscale Methods (II): Multiscale Finite Element Methods

pp 507-535

Appendix A - Crystal Structure

pp 536-558

Bibliography

pp 559-564

Author Index

pp 565-566

Subject Index

pp 567-572