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

出版背景

本書主要講述總電子結構到分子動力學的分子及凝聚態系統物理的計算模擬。屬於我國近年來物理學方面前沿的科研成果。

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

李新征，北京大學物理學院研究員，；王恩哥，北京大學教授，院士，研究方向：表面動力學，受限條件下水的複雜行為，輕元素納米材料的非平衡態生長及物性研究