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. There may be a small number of remote students, who are part of a designated fully remote MEng program, enrolled in this course.
Includes Lab


ENGS 24 or PHYS 24 or CHEM 76 or equivalent


Location / Method
Term: Fall 2023
Time: 11

ECSC 041


Geoffroy T. F. Hautier