Fall 2023 

EECE /MSE 580K Quantum Mechanical Computation of Materials 

Course Syllabus:

Suggested Textbook:

Lecture slides are the only required reading material. Suggested reading will be given as handouts: Electronic Structure: Basic Theory and Practical Methods by Richard Martin (More information about the book at http://electronicstructure.org/).

 

Description:

The goal of this course is to teach students basic theory and computational methods to understand and predict materials properties and functions. We feature hands-on in-class exercises that teaches students how to use the computational code and python programming to understand the electronic structures of materials, with a special focus on semiconductors. We will start with providing an overview of quantum mechanics and solid-state physics that are important to the understanding of basic concepts underlying the computational methods. We will then introduce foundations of density functional theory and discuss practical implementations: students will learn to run the actual first-principles computational code VASP (https://www.vasp.at/) on supercomputers, interpret and present the results. We will illustrate examples to show how computational methods can be used to understand materials structures, defects, and functions for real-world applications, including renewable energy, (opto)electronics, and quantum information. We will also introduce python programming and the application of machine learning algorithms in computational materials science.

 

Topics:

Basics of quantum mechanics and solid-state physics; Foundations of density functional theory; Practical computations of atoms, molecules, and solids; Predicting materials properties: bulk, surfaces, interfaces of solids; defects, conductivities, and optical properties of semiconductors. Python programming and machine learning.

 

Prerequisites: EECE 332 or PHYS 323 or permission of instructor

 

Homework Assignments and final project:

Homework problems, lecture notes, and recorded lectures will be posted on Brightspace. Mid-term exam questions will resemble homework problems or examples from lectures. For final projects, students will propose a research topic, perform calculations, obtain and analyze data, and prepare the final project presentation.

 

Grading:

·                Homework Assignments (30%)

·                Mid-term exam (30%) (open book; notes and books allowed)

·                Final project (40%) (in-class presentation; 12-min per student)