A scalable method for ab initio computation of free energies in nanoscale systems

M. Eisenbach, C. G. Zhou, D. M. Nicholson, G. Brown, J. Larkin, T. C. Schulthess

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

18 Scopus citations

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.

Original languageEnglish
Title of host publicationProceedings of the Conference on High Performance Computing Networking, Storage and Analysis, SC '09
DOIs
StatePublished - 2009
EventConference on High Performance Computing Networking, Storage and Analysis, SC '09 - Portland, OR, United States
Duration: Nov 14 2009Nov 20 2009

Publication series

NameProceedings of the Conference on High Performance Computing Networking, Storage and Analysis, SC '09

Conference

ConferenceConference on High Performance Computing Networking, Storage and Analysis, SC '09
Country/TerritoryUnited States
CityPortland, OR
Period11/14/0911/20/09

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