Virtual Winter School on Computational Chemistry

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Quantum ESPRESSO Workshop

Speaker: Quantum Espresso
Speaker Link:


Hands-on tutors

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

Please see the troubleshooting page regarding possible issues when installing the Virtual Machine and 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:

Additional links: SLIDES


Video is available only for registered users.

2 thoughts on “Quantum ESPRESSO Workshop”

  1. Thursday, 18 February 2021 05:13


    1. Thursday, 18 February 2021 05:19

      Have you tried? I am not sure whether you are receiving my emails but the QE team are wanting everyone to have Quantum Mobile installed before the wprkshop. If you are having trouble than please arrive early. The team have their technical specialist on-hand especially to deal with such issues. I will open the  Zoom room 15 minutes beforehand.