High-Throughput Simulation

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: n@w2l%uB)

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.