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LOCATION:261-262-265-266
DTSTART;TZID=America/Chicago:20251118T103000
DTEND;TZID=America/Chicago:20251118T105200
UID:submissions.supercomputing.org_SC25_sess575_pap577@linklings.com
SUMMARY:Ab-Initio Quantum Transport with the GW Approximation, 42,240 Atom
 s, and Sustained Exascale Performance
DESCRIPTION:Nicolas Vetsch, Alexander Maeder, Vincent Maillou, Anders Wink
 a, Jiang Cao, and Grzegorz Kwasniewski (ETH Zürich); Leonard Deutschle (NV
 IDIA Corporation, ETH Zürich); and Torsten Hoefler, Alexandros Nikolaos Zi
 ogas, and Mathieu Luisier (ETH Zürich)\n\nDesigning nanoscale electronic d
 evices, such as the currently manufactured nanoribbon field-effect transis
 tors (NRFETs), requires advanced modeling tools capturing all relevant qua
 ntum mechanical effects. State-of-the-art approaches combine the non-equil
 ibrium Green's function (NEGF) formalism and density functional theory (DF
 T). However, as device dimensions do not exceed a few nanometers anymore, 
 electrons are confined in ultra-small volumes, giving rise to strong elect
 ron-electron interactions. To account for these critical effects, DFT+NEGF
  solvers should be extended with the GW approximation, which massively inc
 reases their computational intensity. Here, we present the first implement
 ation of the NEGF+GW scheme capable of handling NRFET geometries with dime
 nsions comparable to experiments. This package, called QuaTrEx, makes use 
 of a novel spatial domain decomposition scheme; can treat devices made of 
 up to 84,480 atoms; scales very well on the Alps and Frontier supercompute
 rs (>80% weak scaling efficiency); and sustains an exascale FP64 performan
 ce on 42,240 atoms (1.15 Eflop/s).\n\nTag: Applications\n\nRecording: Live
 streamed, Recorded\n\nRegistration Category: Technical Program Reg Pass\n\
 nSession Chair: Amanda Randles (Duke University)\n\n
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