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SUMMARY:Force Fields and Potential Energy Surfaces - Professor Gábor Csá
 nyi\, University of Cambridge
DTSTART:20190123T141500Z
DTEND:20190123T151500Z
UID:TALK115381@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:There is a long tradition in computational chemistry of repres
 enting the Born-Oppenheimer potential energy surface of molecules and clus
 ters of molecules using empirical force fields on the one hand\, and also\
 , for small systems\, using systematic expansions that have essentially ar
 bitrary accuracy. The formalism of “machine learning” (non-parametric 
 function fitting in high dimensions) unites these approaches. New kinds of
  parametrisations are the result\, with diverse applications and computati
 onal expense in between that of simple force fields and quantum chemistry.
  Recent work in my group include potentials for methane\, amorphous carbon
 \, as well as regression of molecular properties. 
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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