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UID:submissions.pasc-conference.org_PASC24_sess156_pos140@linklings.com
SUMMARY:P01 - Accelerating the Computation of Koopmans Functionals Using t
 he SIRIUS Library
DESCRIPTION:Poster\n\nGiovanni Consalvo Cistaro (EPFL), Nicola Colonna and
  Iurii Timrov (Paul Scherrer Institute), Anton Kozhevnikov (ETH Zurich / C
 SCS), and Nicola Marzari (EPFL)\n\nThe evaluation of Koopmans functionals 
 is a subject of common interest for the scientific community, as it has be
 en proved that by using them it is possible to correct DFT theory predicti
 ons with accuracy in line with the state-of-the-art many-body perturbation
  theory (GW), which on the other hand is exceedingly expensive to be consi
 dered a good alternative. To correctly predict materials properties, it is
  needed to calculate these functionals totally ab initio, and this include
 s the well-known problem in numerical analysis of the solution of a linear
  system of type A x = b, where the matrix A can have extremely big dimensi
 ons to be treated without any advanced high-performance methodology. In th
 is case, it becomes necessary to port the code on GPUs to obtain an accele
 ration of the main demanding routines of the program. In this work, we sho
 w the result of porting to GPU the code KCW [1], part of the package Quant
 um ESPRESSO, thanks to an API with SIRIUS [2], a domain-specific library f
 or electronic-structure calculations. The flexibility of SIRIUS is used to
  run the code both on AMD and NVIDIA GPUs.\n[1] N. Colonna et al., JCTC 18
 , 5435-5448 (2022)\n[2] https://github.com/electronic-structure/SIRIUS\n\n
 Session Chair: Erik W. Draeger (Lawrence Livermore National Laboratory)
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