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SUMMARY:Crystal structures from nothing - new materials from random number
 s - Chris J Pickard
DTSTART:20100319T111500Z
DTEND:20100319T121500Z
UID:TALK22684@talks.cam.ac.uk
CONTACT:Michael Sutherland
DESCRIPTION:It is an obvious goal for a full theory of the solid state to 
 enable the prediction of the structures\nadopted by large collections of a
 toms under a variety of conditions\, including high pressure. But until\nr
 elatively recently it is one that has been largely avoided.\nI will presen
 t a strikingly simple and effective approach to the unbiased prediction of
  crystal\nstructures. It is based on an initial uniform random sampling of
  the space of possible structures\,\nfollowed by robust structural optimis
 ation to the local enthalpy minimum of each initial structure\nunder quant
 um mechanical (density functional theory) forces and stresses. More comple
 x structures\ncan be discovered by a judicious application of constraints 
 to the search space.\nI will illustrate the use of this technique with app
 lications to situations which present considerable\nexperimental challenge
 s. This will include hydrogen\, ammonia and lithium at high pressures.
LOCATION:Mott Seminar Room
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