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SUMMARY:Algorithms for Large-Scale First-Principles Molecular Dynamics App
 lications
DTSTART:20090707T110000
DTSTAMP:20260407T020802Z
UID:4bf5ce213482e5c32b7450e9ffc2cf64eef2c6d2aac522a4779127fe
CATEGORIES:Conferences - Seminars
DESCRIPTION:Professor Francois Gygi\nThe availability of petascale compute
 rs is expected to dramatically extend the scale and accuracy of first-prin
 ciples simulations. Efficient use of first-principles simulation codes on 
 large-scale computers requires adapting and sometimes redesigning\, numeri
 cal algorithms in order to achieve good scalability. We discuss recent pro
 gress in the development of parallel algorithms and implementations of Fir
 st-Principles Molecular Dynamics (FPMD) for operation on parallel \nplatfo
 rms including over 10\,000 CPUs. We also discuss the implementation of a c
 lient-server approach that allows coupling of FPMD codes with classical mo
 lecular dynamics codes.  Applications to nanostructures and liquids are us
 ed to illustrate the challenges encountered when running large-scale FPMD 
 simulations.
LOCATION:PH H3 33 (PHYSIQUE) - 3ème étage
STATUS:CONFIRMED
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