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SUMMARY:Towards density functional theory calculations of defects in cryst
 als - Prof. Kaushik Bhattacharya\, California Institute of Technology
DTSTART:20081023T131500Z
DTEND:20081023T141500Z
UID:TALK13186@talks.cam.ac.uk
CONTACT:Dr Jonathan Keeling
DESCRIPTION:This talk will describe ongoing work on a method -- Quasiconti
 nuum Density Functional Theory -- to enable density functional theory calc
 ulations of defects in crystals.  Defects determine critical properties of
  crystalline materials even though they occur at relatively low concentrat
 ions.  They can interact over long distances through slowly decaying field
 s whose strength depends on the electronic structure of the core.  Thus th
 e study of defects requires electronic resolutions with continuum range.  
 The main idea of the current method is a numerical discretization that ada
 pts the resolution to the structure of the solution with no a priori ansat
 z or ad hoc patches.  We demonstrate the idea with Orbital-free Density Fu
 nctional Theory\, highlight key properties through examples and describe o
 ngoing work with DFT.\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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