P13: Large-Scale GW Calculations on Pre-Exascale HPC
Systems
SessionPoster Reception
Authors
Event Type
ACM Student Research Competition
Poster
Reception
TimeTuesday, November 14th5:15pm -
7pm
LocationFour Seasons Ballroom
DescriptionThe accurate determination of excitation spectra of
materials, such as the electronic band gap, is critical
for the design of novel devices, including
photovoltaics, transistors, batteries, and LEDs.
Many-body perturbation-theory methods, and the ab-initio
GW approach in particular, have emerged over the last
decades as the gold standard for computing these
quantities. However, the ab-initio GW formalism is often
limited to systems of at most 100 atoms due to its
computational complexity. We present here large scale GW
calculations of crystalline defect problems, relevant
for the performance of semiconductors, with up to 1000
atoms, on the Cori system at NERSC. We show that the GW
method is particularly well suited for
exascale/pre-exascale systems. Our implementation, which
uses a combination of new algorithms and optimizations
targeted at many-core CPU architectures, scales well to
the entire Cori system, and obtains a significant
fraction of peak performance.
Authors
