ENGS 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.
Includes Lab


ENGS 24 or PHYS 24 or CHEM 76 or equivalent


Location / Method
Term: Fall 2023
Time: 11

Geoffroy T. F. Hautier