MAT_SCI 458: Atomic Scale Computational Materials Science

Quarter Offered

Winter : MTWF 9:00-9:50 am ; Wolverton


MSE 401 and 405, or equivalent background in quantum mechanics, thermodynamics, and general materials science


This course covers the theory and application of atomic-scale computational materials tools to model, understand, and predict the properties of real materials. The course will cover quantum-mechanical electronic structure methods (such as density-functional theory), classical force fields, molecular dynamics, and Monte Carlo. Laboratories on each of these topics will give students extensive hands-on experience with several powerful modern materials modeling codes. The basic theoretical background behind these computational methods will be discussed, but the course will also emphasize practical methods for calculating physical properties of materials.

Textbook: There is no required text for this course. Suggested reading will be cited during lectures.