MSE682 - Computer Simulations in Materials Science

Objective of the course is to introduce students to the field of computational materials science. The course commences with a brief discussion of basic physics and numerical methods, essential for the rest of the course. The topics are divided into two major categories, classical and quantum mechanical simulation techniques. The first part focuses primarily on two popularly used methods, molecular dynamics and Monte Carlo; discussing basic theory, applications and examples related to materials science. The second part focuses on density functional based tight binding (DFTB) method. Basic applications, such as simple band structure calculation and geometry optimization and advanced topics such as electron transport calculations will be discussed.