DFTK workshop: Mathematics and numerics of density-functional theory

On 15th and 16th September 2022 I will host two half-day sessions centred around the mathematics and numerics of density-functional theory (DFT) at the Massachusetts Institute of Technology, Cambridge, USA.

With this workshop I want to provide a bridge between simulation practice and fundamental research in electronic-structure methods. It is intended for both researchers with a background in mathematics or computer science willing to be introduced to the numerical aspects of electronic-structure calculations, as well as physicists or chemists interested in modern software development methodologies and the mathematical background of DFT.

On the first day we will discuss the methodology underpinning modern DFT approaches and on the second day conduct numerical experiments and simulation exercises in hands-on sessions. For the latter participants will be introduced to DFTK, an accessible (less than 7000 lines) DFT code equipped with state-of-the-art performance to treat systems with 1000 electrons.

This workshop will essentially be a compressed version of the DFTK school we just had a few weeks ago.

Schedule

The sessions will take place in 33-116 at MIT.

Material

• github repository: Contains the material we need here and installation instructions for Julia and DFTK.
• Introductory presentation
• Summary of DFT theory
• Material from the DFTK school

Registration

If you are interested please register here.