分子及凝聚态系统物性的计算模拟 : 从电子结构到分子动力学

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

《分子及凝聚态系统物性的计算模拟：从电子结构到分子动力学》主要讲述总电子结构到分子动力学的分子及凝聚态系统物理的计算模拟。属于我国近年来物理学方面前沿的科研成果。

《分子及凝聚态系统物性的计算模拟：从电子结构到分子动力学》为中外物理学精品书系高瞻系列中的一本。