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AtomisticSimulation
MEGR7090 course in Atomistic Simulation in Materials Modeling
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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