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SUMMARY:Exploiting locality: large-scale first-principles simulations of n
 anostructures - Dr Arash Mostofi\, Imperial College London
DTSTART:20150423T131500Z
DTEND:20150423T141500Z
UID:TALK55585@talks.cam.ac.uk
CONTACT:Gareth Conduit
DESCRIPTION:Electronic structure calculations based on density-functional 
 theory (DFT) have had a significant impact on the way in which materials a
 re studied. Rapid advances in computer power have clearly played a major r
 ole\; but as\, if not more\, important have been the development of method
 s and algorithms that extend the scale and the scope of such calculations.
 \n\nI will highlight some recent developments in the ONETEP linear-scaling
  DFT code[1]. In particular\, my talk will focus on two specific examples 
 of its application to problems that are rather challenging for conventiona
 l cubic-scaling DFT approaches due to the large system sizes involved: (i)
  electron transport in carbon nanotube networks\; and (ii) the structure o
 f fullerene molecular crystals.\n\n[1] www.onetep.org
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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