ME2223/MSE2113. Nanoscale Modeling and Simulations: Density Functional Theory

Lectures: Mondays, 4:00 pm to 6:25 pm, G31 Benedum Hall

Instructor: Guofeng Wang (Office: 538B BEH; Email:

Office Hours: Mondays, 2:30 pm to 4:00 pm

Prerequisites: Senior or graduate standing.


Course Objectives:

The goals of this course are 1) to develop students’ understanding of the relation between properties and electronic structures of various materials, 2) to apply the physical understanding to the computational analysis and the eventual design of nanomaterials, and 3) to familiarize students with using electronic structure calculation software through course project so that they can conduct their own research.  Although the focus of the course is on solid systems, the theories and methods covered in the course are also applicable to fluid, gas, and multiphase systems, and hence students outside of the solid area are also welcome to enroll.

Course Description:

This course teaches the essentials of nanoscale modeling and simulations, which concerns the use of modern computational tools to the analysis of materials at the nanoscale.  The current emphasis of this course is on first-principles density functional theory (DFT) calculation method.  The course covers topics on basic quantum mechanics, fundamentals of DFT, statistical mechanics, thermodynamics, and continuum mechanics, and their role in atomistic scale modeling and simulation. Crystal structure, mechanical properties, structural defects, and electronic structures of materials as well as techniques for modeling them are also discussed.  The course consists of a term project, in which students perform modeling and simulation of a nanomaterial system of their choice and analyze simulation results by visualization and data mining methods using software provided.