Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session L20: Electrons, Phonons, Electron-Phonon Scattering, and Phononics IV
8:00 AM–11:00 AM,
Wednesday, March 17, 2021
Sponsoring
Units:
DCOMP DMP
Chair: Ivana Savic, Univ Coll Cork
Abstract: L20.00012 : Recent technical developments in the EPW code*
10:36 AM–10:48 AM
Live
Presenter:
Hyungjun Lee
(Oden Institute for Computational Engineering and Sciences, University of Texas at Austin)
Authors:
Hyungjun Lee
(Oden Institute for Computational Engineering and Sciences, University of Texas at Austin)
Samuel Poncé
(Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne)
Elena R Margine
(Department of Physics, Applied Physics, and Astronomy, Binghamton University-SUNY)
Feliciano Giustino
(Oden Institute for Computational Engineering and Sciences, University of Texas at Austin)
In this talk, we outline the recent technical developments in EPW. They cover both algorithmic improvements and highly scalable optimizations. To name a few, we fully exploited crystal symmetry to reduce the number of evaluations of electron-phonon matrix elements on coarse Brillouin-zone grids and we implemented multi-level MPI parallelizations combined with OpenMP to reduce communication overhead and improve strong scaling. Taken altogether, these and further additions constitute the first steps to enable the transition of EPW to exascale computations of the electron-phonon coupling.
*This work was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under Award DE-SC0020129 and computational resources were provided by the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory and the Texas Advanced Computing Center (TACC) at The University of Texas at Austin.
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