索书号 O4/Z698/v.9

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