Virtual fireside chat series on DFT draws hundreds of participants

This was published on April 29, 2020

Density-functional theory has become a very popular and powerful approach to the calculation from first-principles of the properties of molecules and materials. In three two-hour sessions, dubbed "a great introduction to electronic structure calculations and DFT" by one Twitter user, Nicola Marzari provided a gentle introduction to the fundamentals, practical application and the capabilities and limits of the technique over Zoom. The first session maxed out at more than 500 participants before it even got started. The recordings are now available on Materials Cloud.  

Mainly addressing scientists such as experimental colleagues who wanted to learn more about what is possible and what is good for this kind of calculation, as well as what is not possible, and what is not good, the first talk addressed the fundamentals of density-functional theory. The second chat took a closer look at the calculations that can be done with modern, open-source codes such as Quantum ESPRESSO, and was complemented by a simple tutorial that can be done on any desktop or personal computer, independently of the operating system used (e.g. Windows, Mac, Linux), thanks to the Quantum Mobile virtual machine , while the third went into more depth on the capabilities and limits of the technique. 

Recording and slides from all sessions are now available here.

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