3 credits
Fall 2026 Lecture
In this course students will be introduced to the fundamental physics required to describe materials in terms of electrons and atoms, learn how these processes relate to macroscopic behavior and become familiar with advanced modeling and simulation techniques that enable quantitative predictions. Students will gain hands-on experience with several simulation tools, including ab initio calculations using density functional theory, molecular dynamics simulations and other advanced modeling techniques. Pre-Requisites: BS degree in materials, mechanical, chemical, electrical or aerospace engineering or in physics or chemistry. Permission of department and instructor required.
Learning Outcomes1Become familiar with the principles of quantum, classical and statistical mechanics required for predictive materials science.
2Extract materials properties from the simulations.
3Recognize the approximations and estimate the level of accuracy to be expected from each modeling technique.
4Design, perform and analyze computer experiments using electronic and atomistic simulation techniques appropriate for the problem at hand.
5Read critically the current scientific literature on computational modeling and simulation of materials.
Restrictions
made by Purdue students.