Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session G03: Electronic Structure in Open Science II
11:30 AM–2:30 PM,
Tuesday, March 7, 2023
Room: Room 126
Sponsoring
Unit:
DCP
Chair: Sina Mostafanejad, Virginia Tech
Abstract: G03.00002 : Revisting Seminumerical Methods for Electronic Structure Calculations in the Age of Exascale Computing*
12:06 PM–12:18 PM
Presenter:
David B Williams-Young
(Lawrence Berkeley National Laboratory)
Author:
David B Williams-Young
(Lawrence Berkeley National Laboratory)
high-performance computing, the exploitation of these new and emerging
architectures has become a persistent challenge for electronic structure
methods developers. This challenge has recently been exacerbated by an
increasing diversity in the accelerator architectures and associated
programming models available on contemporary (pre-)exascale computing
resources, including GPGPU hardware from NVIDIA, AMD and Intel. Due to the
drastically different concurrency and memory models used in CPU and GPGPU
architectures, it has often been the case that the traditional strategies used
for compute intensive operations on the CPU are not necessarily the optimal
choice for GPGPU architectures. In this talk, we examine recent work in the
development of numerical and semi-numerical techniques for the construction of
the Fock matrix in hybrid Kohn-Sham density functional theory which have been
demonstrated to exhibit excellent performance on contemporary GPGPU
architectures and prove promising for application on massively parallel
(post-)exascale computing resources. Further, we present a modular design
pattern for these methods which allows for the simultaneous targeting of
several accelerator architectures in a single software infrastructure.
*This research was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration.
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