ENMA 400 / ENMA 600: Atomistic Modeling in Materials

Formerly ENMA 489A / ENMA 698A

An introductory course in computational materials science for junior/senior undergraduates (ENMA 400) and junior graduate students (ENMA 600), covering the theories, methods, and applications of atomistic modeling and simulation techniques used in materials science research.

Topics covered

• Molecular statics using force fields / interatomic potentials
• Molecular dynamics (MD) simulations
• Quantum mechanical methods such as density functional theory (DFT)
• Monte Carlo and kinetic Monte Carlo modeling

Format: Lectures paired with hands-on computer labs. Coursework includes 5 computer labs (using software such as LAMMPS and VASP to calculate materials properties), 4 Python/MATLAB programming homework assignments, 5 short quizzes, and a final research project with a presentation and written report on a topic in atomistic modeling of materials.

Prerequisites include introductory materials engineering, programming with Python, solid state physics, and physical chemistry/thermodynamics, with basic knowledge of quantum and statistical mechanics preferred.