Models and Theories II - Materials Informatics

Slides¶

Lecture Video¶

This lecture has been recorded using Zoom. You need to use your NUS email to login. Please access the Zoom recording use the links below:

Recording (Passcode: B4eD$7m^)

Content¶

This week, we will continue our discussion about models an theories, particularly related to the statistical mechanics. We will start from the principles of the statistical mechanics, then go to the molecular dynamics and Monte Carlo simulations. We will discuss the principles behind these methods, their advantages and limitations, and their applications in materials science. Finally, we will learn how to use atomic simulation environments (ASE) to perform calculations using these methods.

Learning Objectives¶

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

Understand the principles of the statistical mechanics and how it is used to model the structure and properties of materials at the atomic scale.
Understand the principles behind the molecular dynamics and Monte Carlo simulations and how they are used to model the structure and properties of materials at the atomic scale.
Understand the advantages and limitations of the molecular dynamics and Monte Carlo simulations.
Know how to use atomic simulation environments (ASE) to perform MD and MC calculations.