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.
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.)
The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.
We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.
Virtual Winter School on Computational Chemistry
