Atomistic Simulation Tutorial

1. Introduction

• Atomistic Simulation Tutorial
• Atomistic simulation introduction

• ASE Basics

• ASE Structure

• ASE Calculator

• Atoms playground

• Atoms playground 2

• Diatomic potential

2. Structural optimization

• Opt

• [Advanced] Structural optimization with symmetry
• Optimization algorithm

3. Energy

• Bulk energy

• Slab energy

• Slab + mol energy

• Nanoparticle energy

• [Advanced] Nanoparticle energy

4. Vibration, phonon

• Vibration Analysis
• Phonon

5. Reaction path analysis

• Reaction pathway analysis
• Reaction analysis on heterogeneous catalysts

6. Molecular dynamics

• Molecular Dynamics simulation
• Canonical (NVT) ensemble
• NPT ensemble

7. Conclusion

• Conclusion

Appendix

• Appendix 1: Visualization
• Appendix 2: Opt algorithm fmax experiment