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Organization, Regulations, and Courses 2022-23

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

Prerequisite

ENGS 24 or PHYS 24 or CHEM 76 or equivalent