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DTSTAMP:20260421T090513Z
LOCATION:Plenary Room (Bldg. 6 - 001)
DTSTART;TZID=Europe/Stockholm:20260629T192600
DTEND;TZID=Europe/Stockholm:20260629T192700
UID:submissions.pasc-conference.org_PASC26_sess124_pos137@linklings.com
SUMMARY:Correlated Electrons on Accelerated Architectures from Frequency-D
 ependent Response Functions
DESCRIPTION:Paolo Settembri and Nicola Colonna (Paul Scherrer Institute); 
 Anton Kozhevnikov (ETH Zurich / CSCS); and Nicola Marzari (EPFL, Paul Sche
 rrer Institute)\n\nUnderstanding, characterizing and engineering spectral 
 properties of correlated materials is crucial for next-generation technolo
 gies, including energy harvesting and quantum technologies. These properti
 es encode a material's response to external stimuli, and while important i
 n general, they are even more critical for correlated materials, which exh
 ibit diverse many-body and topological phenomena that challenge our physic
 al understanding. Accurately describing these many-body systems requires a
 dvanced electronic structure methods relying on frequency-dependent respon
 se functions, whose calculation currently represents a major computational
  bottleneck in ab-initio simulations. Here, we present a novel formulation
  for the evaluation of dynamical response functions in localized manifolds
 , specifically maximally localized Wannier functions, based on time-depend
 ent density functional perturbation theory, its implementation in Quantum 
 ESPRESSO, and its application to prototypical correlated materials. The mo
 st time-consuming step of our implementation is the solution of linear pro
 blems of the type Ax=b with A large, and non-Hermitian matrices. We presen
 t and discuss our strategy to speed up the solution of this problem that i
 s based on an interface with SIRIUS, a domain-specific library for electro
 nic-structure calculations. The flexibility of SIRIUS allows for a robust 
 deployment on complex accelerated architectures, specifically Alps (NVIDIA
  Grace-Hopper) and LUMI (AMD Epyc/Instinct).\n\n
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