Fireside chats for lockdown times: a gentle introduction to density-functional theory

Apr 15, 2020, 15:00 until Apr 17, 2020, 17:00, online

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. In these three talks, Nicola Marzari will provide a gentle introduction to the fundamentals of density-functional theory, to the calculations that can be done with modern, open-source codes such as Quantum ESPRESSO, and to its capabilities and limits.

A typical target audience would be scientists (e.g. experimental colleagues) that want to learn more about what is possible and what is good for this kind of calculations (and what is not possible, and what is not good).

Wed Apr 15, 3pm-5pm CEST: Density-functional theory

An introduction to electronic-structure methods and in particular density-functional theory. Suitable for everyone that wants to learn what DFT is.

Zoom webinar:

Password: a 4-digit number – the year in which Walter Kohn won the Nobel Prize.

Thu Apr 16, 3pm-5pm CEST: Density-functional practice

An introduction to calculations using the total energy, planewaves, pseudopotential method. Suitable for everyone that wants to learn how to perform a DFT calculation. A self-learning handout and a virtual machine with pre-installed open-source quantum-simulation codes are also available.

Zoom webinar:

Password: a 4-digit number – the year in which Walter Kohn won the Nobel Prize.

Fri Apr 17, 3pm-5pm CEST: Applications and limitations

An introduction to the properties that can be calculated with DFT, their accuracy, and the practical or conceptual limitations for such calculations. Suitable for everyone that wants to learn what can, or cannot, be done with DFT. Will also answer the perennial question "Why is DFT like Tinder?".

Zoom webinar:

Password: a 4-digit number – the year in which Walter Kohn won the Nobel Prize.

The webinar videos will be recorded and made available (together with the slides) in the Learn section of the Materials Cloud ; during the webinar, participants will be able to type questions in the live chat; answers to the most topical ones will be provided later in a PDF file, also in the Learn section. For those wanting to try their hands at simulations, there will be the chance to do so after the second webinar, using the Quantum Mobile virtual machine, that can run on any computer (Windows, Max, Linux...) with an Ubuntu Linux environment pre-installed with many open-source simulation codes (we'll use Quantum ESPRESSO). Links to the Quantum Mobile and the GitHub tutorial material (this latter to be finalized in the next few days) will also be available in the Learn subsection. 

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