EEW521: First-Principles Calculations for Nano Materials

Overview

Atomistic computer simulations are currently playing a crucial role in the research and development of advanced nanomaterials and nanodevices. This course will provide introduction to first-principles (ab initio) electronic structure calculations and their extensions that lie at the heart of atomistic materials modeling and simulations. Much emphasis will be placed on density functional theory and its applications. Students will be able to achieve deeper understanding of the subject by carrying out hands-on simulations.

Course Outcomes

• Understanding of the formal ground of DFT and its extensions (exchangecorrelation functionals, pseudopotentials, time-dependent DFT, etc.)
• Understanding of the practical applications of DFT to nanomaterials and nanodevices.
• Ability to use modern software (particularly, SIESTA) to model and simulate nanomaterials via homework and projects.

Requirements

Undergraduate-level quantum mechanics & solid-state physics; matrix algebra; programming (e.g. MATLAB). Working knowledge of solid-state or semiconductor physics is desirable but not mandatory.

Evaluation Criteria

Attendance 10%, homework 40%, project presentation & report 50%