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DTSTART;TZID=Europe/Stockholm:20240604T094400
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UID:submissions.pasc-conference.org_PASC24_sess158_pos148@linklings.com
SUMMARY:P26 - GPU-Accelerated Linear-Response for DFT+Hubbard Using the SI
 RIUS Library
DESCRIPTION:Poster\n\nGiannis D. Savva (EPFL), Iurii Timrov and Nicola Col
 onna (Paul Scherrer Institute), Anton Kozhevnikov (ETH Zurich / CSCS), and
  Nicola Marzari (EPFL)\n\nElectronic-structure methods have been indispens
 able in materials science, especially on the study of existing and the dis
 covery of novel materials. Linear-response (LR) algorithms, a computationa
 lly intensive step compared to the self-consistent cycle, are widely prese
 nt in electronic-structure codes and are used for the calculations of Koop
 mans screening parameters for spectral properties, for Hubbard (U+V) param
 eters, phonons, magnetic response, electron-phonon and phonon-phonon coupl
 ings. Aiming to benefit from hardware accelerators such as GPUs, we implem
 ented the LR algorithm for GPU execution in SIRIUS, a domain specific libr
 ary for electronic structure calculations. Then, we proceeded with detaile
 d profiling and performance optimizations. We present our investigations a
 nd findings, and show that a SIRIUS-enabled version of Quantum ESPRESSO’s 
 hp.x, used for the ab-initio calculation of Hubbard parameters, is more ef
 ficient than native QE’s hp.x on CSCS HPC systems. We also present perform
 ance results obtained from pre-exascale HPC facilities (LUMI).\n\nSession 
 Chair: Iva Kavcic (Met Office)
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