- Syllabus
- Lecture 1: MD Simulation under the NVE ensemble
- Lecture 2: Thermostat under the NVT ensemble
- Lecture 3: Barostat under the NPT ensemble
- Lecture 4: Realistic MD simulation with LAMMPS
- Lecture 5: MD Analysis I: Structural Characterization
- Lecture 6: MD Analysis II: Transport Processes
- Lecture 7: Representation of Local Atomic Environment
- Lecture 8: Enhanced Sampling with Metadynamics
- Lecture 9: Introduction to Density Functional Theory
- Lecture 10: DFT Simulation of a Hydrogen Molecule
- Lecture 11: DFT Simulation of the Periodic System
- Lecture 12: Electronic Band Structure Analysis
- Lecture 13: Introduction to VASP
- Lecture 14: Phonon calculation
mfkiwl/AtomisticSimulation
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