MEGR 7090/8090: Atomistic Simulation in Materials Modeling

• 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