Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session L18: Electronic Structure Methods
11:15 AM–2:15 PM,
Wednesday, March 7, 2018
LACC Room: 306B
Sponsoring Units: DCOMP DMP
Chair: Efthimios Kaxiras, Harvard Univ
Abstract: L18.00013 : GW Computations via GPU-GPU Message Passing: A path to High-throughput*
1:39 PM–1:51 PM
(Physics and Astronomy, Rice Univ)
The GW approximation uses a screened Coulomb interaction to calculate the self-energy of a system of interacting electrons. The resulting band structures and absorption spectra compare favorably with experiment, but the computations are currently too expensive to be used in high-throughput ab initio electronic structure calculations. In this talk we describe our implementation of the GW approximation, which uses GPU-GPU interprocess communication for acceleration, and discuss its advantages over traditional MPI code. In addition, we describe our "ATLAS"-style method of optimizing the code to prevent warp divergence on arbitrary CUDA-enabled GPU architectures, and end with an estimate of when this method will be cost-effective for high-throughput calculations assuming continued exponential growth in CUDA cores per GPU.
*Funding for this work was provided by bandgap.io, an online platform for solid state physics.
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