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SCHEDULE: NOV 16-21, 2014

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Optimized Scheduling Strategies for Hybrid Density Functional Theory Electronic Structure Calculations

SESSION: Quantum Simulations in Materials and Chemistry


TIME: 4:30PM - 5:00PM


AUTHOR(S):William DF Dawson, Francois Gygi



Hybrid Density Functional Theory (DFT) has recently gained popularity as an accurate model of electronic interactions in chemistry and materials science applications. The most computationally expensive part of hybrid DFT simulations is the calculation of exchange integrals between pairs of electrons. We present strategies to achieve improved load balancing and scalability for the parallel computation of these integrals. First, we develop a cost model for the calculation, and utilize random search algorithms to optimize the data distribution and calculation schedule. Second, we further improve performance using partial data-replication to increase data availability across cores. We demonstrate these improvements using an implementation in the Qbox Density Functional Theory code on the Mira BlueGene/Q computer at Argonne National Laboratory. We perform calculations in the range of 8k to 128k cores on two representative simulation samples from materials science and chemistry applications: liquid water and a metal-water interface.

Chair/Author Details:

Jack Wells (Chair) - Oak Ridge National Laboratory

William DF Dawson - University of California, Davis

Francois Gygi - University of California, Davis

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Paper provided by the ACM Digital Library

Paper also available from IEEE Computer Society