High-Throughput Simulation

Slides¶

Lecture Video¶

The lecture video has been recorded using Zoom, and please click the link here to access the recorded lecture.

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

Content¶

This week, we will discuss the topic of high-throughput simulations, which are essential for exploring large materials databases and predicting new materials with desired properties. We will cover the workflow of the high-throughput simulations, then discuss the computational codes used in high-throughput simulations, focusing on density functional theory (DFT), molecular dynamics, and Monte Carlo methods. We will also cover the workflow management systems used in high-throughput simulations. Then we will cover data analysis and thermodynamic property calculations in high-throughput simulations.

Learning Objectives¶

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

• Understand the workflow of high-throughput simulations.
• Identify the computational codes used in high-throughput simulations, including density functional theory (DFT), molecular dynamics, and Monte Carlo methods.
• Explain the role of workflow management systems in high-throughput simulations.
• Analyze data and calculate thermodynamic properties in high-throughput simulations.