Computational Materials Scienc

Catalog description

Computational Materials Science and Engineering: This course will cover theories, implementations, and applications of common quantum mechanical software for computational study of materials. State-of-the-art computational methods will be introduced for materials research with emphasis on the atomic and nano scales and hands-on modeling on PCs and supercomputers. The class is aimed at beginning graduate students and upper level undergraduate students, and will introduce a variety of computational methods used in different fields of materials science. The main focus is quantum mechanical methods with a short overview of atomistic methods for modeling materials. These methods will be applied to the properties of real materials, such as electronic structure, mechanical behavior, diffusion and phase transformations. Computational design of materials using materials database via high-throughput and machine learning methods will also be covered.