ENGG 137 Molecular and Materials Design using Density Functional Theory
Density Functional Theory (DFT) has become a very powerful tool to
compute and predict the properties of molecules and materials. This class will focus on how
DFT can be used to compute a large range of materials and molecules properties. The class
will expose the fundamentals of DFT but also the practical aspects involved in running
computations. A comprehensive number of properties will be studied: structural, mechanical,
thermodynamical, optical, electrical and magnetic. The student will learn how to use a DFT
code through computational problem sets. The class will as well focus on case studies from the
scientific literature presented by students and discussed in class. A strong emphasis will be on
the critical assessment of the results obtained by DFT and on the use of the technique to perform
prediction and design.
Instructor
Hautier