Atomic-Scale Simulations

Catalog description

This course will provide an in-depth introduction to the methods and applications of atomic-scale simulation methods (mainly classical molecular dynamics, hereafter "MD") for graduate students in chemistry, physics, materials science, and engineering. One of the beauties of MD methods is that, if applied judiciously and with skill, they provide exquisitely high-fidelity information about the fundamental properties and processes that occur on time scales ranging from femtoseconds to nanoseconds (or longer) and space scales ranging from Ångstroms to approximately microns. In many cases, this information can be used to guide or assess theoretical developments, interpret experiments, or provide insights or predictions for thermodynamic or non-equilibrium states that are not easily achieved or are difficult to probe experimentally. Graded on A-F basis only. Credit Hour s : 3 Prerequisites: Instructor consent