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SUMMARY:Recent progress in linear scaling DFT: Molecular dynamics\, basis 
 sets and applications - Prof. David Bowler\, University College London
DTSTART:20151119T141500Z
DTEND:20151119T151500Z
UID:TALK60798@talks.cam.ac.uk
CONTACT:Gareth Conduit
DESCRIPTION:Linear scaling DFT is becoming a relatively mature technique[1
 ]\, with several codes available world-wide\, and applications to systems 
 with tens of thousands to millions of atoms[2] being published. I will bri
 efly describe the basic ideas of linear scaling DFT\, with reference to th
 e CONQUEST code[3]\, and then go on to discuss our recent developments\, i
 ncluding molecular dynamics on 32\,000+ atoms[4]\, new directions in basis
  sets[5]\, and applications to the growth of strain-induced Ge islands on 
 silicon.\n\n[1] Rep. Prog. Phys. 75\, 036503 (2012)\n[2] J. Phys.:Condens.
  Matter 22\, 07420 (2010)\n[3] http://www.order-n.org/\n[4] J. Chem. Theor
 . Comput. 10\, 5419 (2014)\n[5] J. Chem. Theor. Comput. 10\, 4813 (2014)
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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