分子及凝聚態系統物性的計算模擬：從電子結構到分子動力學：英文

1 Introduction to Computer Simulations of Molecules and Condensed Matter
2 Quantum Chemistry Methods and Density-Functional Theory
3 Pseudopotentials， Full Potential， and Basis Sets
4 Many-Body Green Function Theory and the GW Approximation
5 Molecular Dynamics
6 Extension of Molecular Dynamics， Enhanced Sampling and the Free-Energy Calculations
7 Quantum Nuclear Effects
Appendix A Useful Mathematical Relations
Appendix B Expansion of a Non-Local Function
Appendix C The Brillouin-Zone Integration
Appendix D The Frequency Integration
References
Acknowledgements