Universiteit Leiden

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LIC Lecture: Density functional theory in chemistry: Where are we today?

Wednesday 12 June 2024
Gorlaeus Building
Einsteinweg 55
2333 CC Leiden

Prof. Burke is one of the inventors of the well-known workhorse PBE GGA density functional in use for the description of both the solid state and molecules. His recent work has addressed e.g. density driven errors in DFT and machine learned density functionals. His talk should be of interest to not only experts but also to anyone who has ever run a DFT calculation, or asked his PhD student to do so. Also, the talk should be of interest to not only chemists, but also to physicists, mathematicians, and researchers active in informatics. 


Modern density functional is a huge success story.  At least 50,000 scientific papers report DFT results each year, in a huge variety of fields, including chemistry, materials science, and several branches of physics.  I will explain the current state of the art in general language.  I will survey a few recent developments I have been involved with, including the use and abuse of machine learning, applications to matter under extreme conditions, and correcting the density in DFT. 

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