TY - GEN
T1 - A scalable method for ab initio computation of free energies in nanoscale systems
AU - Eisenbach, M.
AU - Zhou, C. G.
AU - Nicholson, D. M.
AU - Brown, G.
AU - Larkin, J.
AU - Schulthess, T. C.
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=74049159972&partnerID=8YFLogxK
U2 - 10.1145/1654059.1654125
DO - 10.1145/1654059.1654125
M3 - Conference contribution
AN - SCOPUS:74049159972
SN - 9781605587448
T3 - Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, SC '09
BT - Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, SC '09
T2 - Conference on High Performance Computing Networking, Storage and Analysis, SC '09
Y2 - 14 November 2009 through 20 November 2009
ER -