- Professor Nicola Marzari - personal webpage
- Dr Iurii Timrov - personal webpage
- Dr Samuel Poncé - personal webpage
- Dr Edward Baxter Linscott - personal webpage
- Dr Christopher John Sewell - personal webpage
Density-functional theory has become a very popular and very powerful approach to the calculation from first-principles of the properties of molecules and materials. The Quantum ESPRESSO team, led by Nicola Marzari, will deliver a workshop on the fundamentals of density functional theory, the calculations that can be done and its capabilities and limitations. The workshop will start with a gentle introduction to what DFT calculations can do followed by a chance to work through problems. This will be an abridged version of the 3-day course found at Materials Cloud Learn.
It is expected that those attending the workshop will have watched the lecture beforehand and attempted the exercises in the handout. All the tutorial material is available on Github and can be done on any desktop or personal computer, independently of the operating system used (e.g. Windows, Mac, Linux), through the Quantum Mobile virtual machine (for this tutorial we use the release 20.03.1). It is strongly recommended you download and install the Quantum Mobile Virtual Machine before the workshop.
Watch the lecture
Set up the Virtual Machine
- Install Virtual Box 6.1.4 or later www.virtualbox.org
- Download Quantum Mobile virtual machine image (3.9G)
quantum_mobile_20.03.1.ovainto Virtualbox (13G) File => Import Appliance
- Create a shared folder for your VM (see p3 of handout)
Please see the troubleshooting page regarding possible issues when installing the Virtual Machine and Quantum Mobile: https://quantum-mobile.
If you do not manage to install the Virtual Machine and Quantum Mobile, you can try to install Quantum ESPRESSO directly on your laptop/workstation.
(Note: this is not a recommended option for this workshop but if you must, please see Edward's handy installation instructions.)
Read the handout
Try the exercises
Please download the material for the hands-on from here: https://github.com/
- Exercise 0: Running a PWscf example and obtaining the total energy
- Exercise 1: Convergence tests for input parameters
- Exercise 2: Determination of the equilibrium lattice length and bulk modulus
- Exercise 3: Determination of the elastic constants (elastic constants)
Additional links: SLIDES
Video is available only for registered users.