MSE 57000 - Introduction To Materials Modeling And Informatics

Credit Hours: 3.00. This course provides an introduction at the graduate level to theory and methods for simulating the structure and properties of materials. The course will provide a broad initial overview of many atomistic modeling techniques, followed by a detailed study of density functional theory (DFT) over several weeks, then a few lectures on classical molecular dynamics (MD) and Monte Carlo (MC) simulations, and finishing with an introduction to materials informatics techniques which rely on learning from materials data. Students will obtain an essential understanding of quantum and classical theory and become acquainted with practical methods for running DFT, MD and MC simulations, as well as combining such simulations with simple machine learning and data science methods for materials design. Existing and new tools on nanoHUB, access to open-source simulation software, and writing simple Python code will be utilized for all necessary coursework and exercises. Permission of department required.Credits: 3.00

MSE 57000 - Introduction To Materials Modeling And Informatics

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