Modelling Materials with Density Functional Theory

This is the lab material for the Imperial College London, Department of Materials course “MSE404: Modelling Materials with Density Functional Theory”.

Please note: the course repository has moved and any future updates will be at https://gitlab.com/mse404/mse404. This repository is formatted as a website at https://mse404.gitlab.io/labs.

The source for the version here is still hosted at https://gitlab.com/eamonnmurray/MaterialsModelling. The text source files named readme.md in the various directories use markdown. You can download the whole repository and view them in a terminal, or read them at the gitlab site where they’re automatically rendered a little more nicely. Alternatively this content is also formatted as a website at https://eamonnmurray.gitlab.io/modelling_materials.

This course is intended to introduce students to the modelling of materials with density-functional theory (DFT). In the labs we will use the free, open-source DFT code Quantum Espresso, but while the format of the input files may change in other DFT codes, the general principles will be the same. The labs will also briefly introduce student to the use of the Linux OS and how it enables the effective use of computational resources, as well as showing students some simple scripting, analysis, and visualization tools.

The labs are set up assuming students are using our student server remotely which has all the necessary software installed already. If it is not possible for you to do this, I suggest installing xubuntu to a virtual machine on your laptop. If you need to do this, there are some guidelines at vmsetup. Note that the remote desktop software we use, x2go is freely available for Windows, Mac, and Linux so if you’d prefer to use your own laptop, please go ahead.

The labs are organised as follows:

• Lab 1: Getting started in Linux
• Lab 2: Quantum Espresso Input and Output
• Lab 3: Converging your Calculations
• Lab 4: The Electronic Band Structure and Density of States
• Lab 5: Forces, Stresses and Structures
• Lab 6: Vibrational Frequencies and Normal Modes
• Lab 7: Finite Temperature Properties
• Lab 8: Spin Polarization and Magnetic Systems
• Lab 9: Optical Properties and Time-Dependent Density Functional Theory

Additional Material:

• Calculating Useful Properties from Total Energies
• Examining the Charge Density and Wavefunction

Extras:

• Setting up a virtual machine
• More Useful Linux Commands
• Plotting with Gnuplot
• Bash and Shell Scripting
• Running in Parallel