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DTSTAMP:20250822T115805Z
LOCATION:Campussaal - Plenary Room
DTSTART;TZID=Europe/Stockholm:20250616T102000
DTEND;TZID=Europe/Stockholm:20250616T105000
UID:submissions.pasc-conference.org_PASC25_sess149_pos118@linklings.com
SUMMARY:P10 - Electronic Structure Calculations Powered by DLA-Future
DESCRIPTION:John Biddiscombe, Alberto Invernizzi, Rocco Meli, Auriane Reve
 rdell, Mikael Simberg, and Raffaele Solcà (ETH Zurich / CSCS)\n\nDLA-futur
 e implements efficient multicore and GPU eigenvalue solvers, designed arou
 nd C++'s std::execution concurrency proposal (P2300) as implemented in pik
 a. DLA-Future takes advantage of asynchronous task-based programming, and 
 it is designed to exploit modern heterogeneous architectures. DLA-Future a
 lso provides a C API, and a Fortran API shipped separately by DLA-Future-F
 ortran. These APIs allow to use DLA-Future as a drop-in replacement of Sca
 LAPACK eigensolvers, and have been integrated in popular electronic struct
 ure codes: CP2K and SIRIUS. DLA-Future-Fortran is also integrated in ELSI,
  a unified interface for electronic structure codes into high-performance 
 eigensolvers, and therefore usable in SIESTA, and FHI-aims. We present wea
 k scaling results for DLA-Future, up to matrix sizes of 500k x 500k, and r
 esults for realistic and large-scale electronic structure calculations wit
 h popular codes in which DLA-Future is integrated: CP2K and SIRIUS. Result
 s are presented for modern hardware (NVIDIA GH200, AMD MI250x) available o
 n the ALPS research infrastructure at the Swiss National Supercomputing Ce
 nter (CSCS).\n\nSession Chair: Chris Cantwell (Imperial College London)\n\
 n
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