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Award Finalist/Winner |
SC Conference - Activity Details
A Scalable Method for Ab Initio Computation of Free Energies in Nanoscale Systems
Authors:
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Markus Eisenbach
(Oak Ridge National Laboratory)
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Chenggang Zhou
(J.P. Morgan Chase & Co)
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Donald M. Nicholson
(Oak Ridge National Laboratory)
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Gregory Brown
(Florida State University)
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Jeff Larkin
(Cray Inc.)
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Thomas C. Schulthess
(ETH Zürich)
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ACM Gordon Bell Finalists Session
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Tuesday, 04:00PM - 04:30PM
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Room E145-146
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Abstract:
Calculating the thermodynamics of nanoscale systems presents challenges in the simultaneous treatment of the electronic structure, which determines the interactions between atoms, and the statistical fluctuations that become ever more important at shorter length scales. Here we present a highly scalable method that combines ab initio electronic structure techniques, we use the Locally Self-Consitent Multiple Scattering (LSMS) technique, with the Wang-Landau (WL) algorithm to compute free energies and other thermodynamic properties of nanoscale systems. The combined WL-LSMS code is targeted to the study of nanomagnetic systems that have anywhere from about one hundred to a few thousand atoms. The code scales very well on the Cray XT5 system at ORNL, sustaining 1.03 Petaflop/s in double precision on 147,464 cores.
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