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SUMMARY:Go EAST\, young scientist - First principles view on chemical comp
 ound space - Professor Anatole von Lilienfeld\, University of Toronto
DTSTART:20221129T143000Z
DTEND:20221129T153000Z
UID:TALK176945@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Many of the most relevant observables of matter depend explici
 tly on atomistic and electronic structure\, rendering a first principles a
 pproach to chemistry and materials mandatory. Unfortunately\, due to the c
 ombinatorial nature of chemical compound space\, the set of all conceivabl
 y possible materials and molecules\, gaining a holistic and rigorous under
 standing through exhaustive quantum and statistical mechanics based sampli
 ng is prohibitive --- even when using high-performance computers. Accounti
 ng for explicit and implicit dependencies and correlations\, however\, wil
 l not only deepen our fundamental understanding of chemical compound space
  but also benefit the efficiency of computational as well as experimental 
 exploration campaigns. I will discuss recently gained insights into such r
 elationships thanks to alchemical perturbation density functional theory a
 nd supervised machine learning. Numerical results indicate promising perfo
 rmance in terms of efficiency\, accuracy\, scalability\, and transferabili
 ty (EAST).
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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