MOLECULAR MODELING OF MATERIALS
Hands-on experience in modern tools of atomic and molecular modeling, including density functional theory, interatomic potentials, and molecular dynamics. Select additional/advanced techniques like high-throughput calculations, (Kinetic) Monte Carlo, accelerated molecular dynamics, and machine learning.
Prerequisites & course information
Requisites: Graduate/professional standing Course Designation: Grad 50% - Counts toward 50% graduate coursework requirement Repeatable for Credit: No Last Taught: Fall 2026 Learning Outcomes: 1. Choose and use the appropriate molecular simulations to obtain properties of materials Audience: Graduate 2. Apply ab initio methods to model materials properties Audience: Graduate 3. Apply molecular dynamics methods to model materials properties Audience: Graduate 4. Use results of molecular simulations in scientific literature to obtain properties of materials Audience: Graduate 5. Use molecular simulations to analyze scientific or engineering problems to obtain selected insights and communicate them at a semi-professional level Audience: Graduate Learning Outcomes: 1. Choose and use the appropriate molecular simulations to obtain properties of materials Audience: Graduate 2. Apply ab initio methods to model materials properties Audience: Graduate 3. Apply molecular dynamics methods to model materials properties Audience: Graduate 4. Use results of molecular simulations in scientific literature to obtain properties of materials Audience: Graduate 5. Use molecular simulations to analyze scientific or engineering problems to obtain selected insights and communicate them at a semi-professional level Audience: Graduate
Sources
- Course catalogue ↗2026-2027