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SUMMARY:Towards the design of molecular materials - Dr Gerit Brandenburg\,
  Heidelberg University and UCL
DTSTART:20190916T131500Z
DTEND:20190916T141500Z
UID:TALK128116@talks.cam.ac.uk
CONTACT:Bartomeu Monserrat
DESCRIPTION:New technologies are made possible by new materials\, and unti
 l recently new materials could only be discovered experimentally. However\
 , approaches based on the fundamental laws of quantum mechanics are now in
 tegrated to many design initiatives in academia and industry\, underpinnin
 g efforts such as the Materials Genome initiative or the computational cry
 stal structure prediction (CSP [1]). The latest CSP blind test organized b
 y the Cambridge Crystallographic Data Center [2] revealed two major remain
 ing challenges:\n(i) Dealing with a vast search space\, in particular for 
 molecules with increased flexibility one has to sample about 1 Mio possibl
 e crystal structures.\n(ii) Crystal polymorphs are often separated by just
  a few kJ/mol\, exceeding the accuracy of standard density functional appr
 oximations (DFAs).\nCost-effective electronic structure methods will be pr
 esented that gain up to four orders of magnitude in computational speed co
 mpared to traditional DFAs and are suited for optimizing a huge number of 
 putative crystal structures [3]. Promising applications to the CSP of phar
 maceutical-like molecules have been demonstrated recently [4]. On the othe
 r hand\, recent algorithmic developments in Quantum Monte-Carlo make it fe
 asible to molecular crystals and we are now able to predict static lattice
  energies with potentially sub-chemical accuracy [5]. A perspective on emp
 loying machine learning techniques in the CSP context will be discussed.\n
 \n[1] S. L. Price\, JGB\, Molecular Crystal Structure Prediction\; Elsevie
 r Australia\, 2017.\n[2] A. M. Reilly\, R. I. Cooper\, C. S. Adjiman\, S. 
 Bhattacharya\, A. D. Boese\, JGB\, P. J. Bygrave\, R. Bylsma\, J.\nE. Camp
 bell\, R. Car\, et al. Acta. Cryst. B 2016\, 72\, 439.\n[3] E. Caldeweyher
 \, JGB\, J. Phys.: Condens. Matter 2018\, 30\, 213001.\n[4] L. Iuzzolino\,
  P. McCabe\, S. L. Price\, JGB\, Faraday Discuss. 2018\, 211\, 275.\n[5] A
 . Zen\, JGB\, J. Klimeš\, A. Tkatchenko\, D. Alfè\, A. Michaelides\, Pro
 c. Natl. Acad. Sci. USA 2018\, 115\, 1724.\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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