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Atomistic Simulation Tutorial
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Atomistic Simulation Tutorial
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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
Index