COMPUTATIONAL MATERIALS SCIENCE
This course teaches the fundamentals and applications of computational materials science, which concerns the use of modern computational tools to the analysis of the properties and behavior of materials at various temporal and length scales. The current emphasis of this course is on integrated multiscale simulation method. The course covers topics on the first-principles density functional theory, molecular dynamics, Monte Carlo simulation, and phase-field method. Crystal structure, mechanical properties, structural defects, and electronic structures of materials as well as techniques for modeling them are also discussed. The course consists of a term project, in which students perform modeling and simulation of a material system of their choice and analyze simulation results by visualization and data mining methods using software provided.