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SUMMARY:Accelerating large DFT calculations using auxiliary density functi
 onals - Phil Hasnip (York)
DTSTART:20090218T110000Z
DTEND:20090218T113000Z
UID:TALK16719@talks.cam.ac.uk
CONTACT:Neil Drummond
DESCRIPTION:As more powerful computers become available\, the size of syst
 em amenable to DFT simulation has increased considerably\; unfortunately t
 he iterative methods employed by many DFT programs converge poorly for lar
 ge simulation systems. The aim of this work is to use auxiliary density fu
 nctionals to address the root cause of these convergence problems\, and en
 able fast\, stable calculations even for large simulation systems.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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