Computational Methods in Materials Science

Enrollment Requirements: Undergraduate Prerequisite: ENGEC 577; Graduate Prerequisite: Graduate Standing Introduction to computational materials science. Multi-scale simulation methods; electronic structure, atomistic, micro-structure, continuum, and mathematical analysis methods; rate processes and rare events. Materials defect theory; modeling of crystal defects, solid micro-structures, fluids, polymers, and bio-polymers. Materials scaling theory: phase transition, dimensionality, and localization. Perspectives on predictive materials design. Topics covered include tight binding theory, density functional theory, and many-body perturbation theory. Lectures provide the theoretical framework for computation. Same as CAS CH 455, GRS CH 572, ENG MS 508. Students may not receive credit for both.