Models and Theories I

Slides¶

Lecture Video¶

The lecture has been recorded using Zoom. Please click here to access the recording.

Passcode will be sent through Canvas announcement. You might need to use your NUS email to login.

Content¶

This week, we will cover the force fields and first-principles methods used in materials science to model the structure and properties of materials at the atomic scale. We will discuss the principles behind these methods, their advantages and limitations, and their applications in materials science. We will also introduce some ways to speed up the calculations using force fields and first-principles methods. Finally, we will learn how to use atomic simulation environments (ASE) to perform calculations using force fields.

Learning Objectives¶

By the end of this week, you should be able to:

• Understand what is a force field and how it is used to model the structure and properties of materials at the atomic scale.
• Briefly understand the principles behind the first-principles methods and how they are used to model the structure and properties of materials at the atomic scale.
• Understand some ways to speed up the calculations using force fields and first-principles methods.
• Know how to use atomic simulation environments (ASE) to perform calculations using force fields.