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LOCATION:Bldg. 6 - 102
DTSTART;TZID=Europe/Stockholm:20260701T140000
DTEND;TZID=Europe/Stockholm:20260701T160000
UID:submissions.pasc-conference.org_PASC26_sess161@linklings.com
SUMMARY:MS5D - Advancing Atomistic Materials Modeling with GPUs, Novel Alg
 orithms, and Error-Controlled Methods
DESCRIPTION:Access the recording\n\nOrganizer(s): Iurii Timrov, Laura Grig
 ori (EPFL, Paul Scherrer Institute), and Michael Herbst (EPFL)\n\nAdvances
  in computational materials science are increasingly driven by the interpl
 ay between high-performance computing (HPC), algorithmic innovation, and e
 lectronic-structure theory. First-principles simulations based on density-
 functional theory (DFT) are now essential across physics, chemistry, and e
 ngineering, yet their scalability, accuracy, and reliability face growing 
 challenges on modern heterogeneous and GPU-centric supercomputers. Address
 ing these challenges requires more than raw computational power; it demand
 s new algorithms, rigorous error control, and hardware-aware software desi
 gn. This minisymposium brings together researchers from materials science,
  applied mathematics, and computer science to explore emerging methods tha
 t advance atomistic materials modeling in the exascale era. Topics include
  mathematically rigorous error estimation in DFT, accelerated and robust s
 elf-consistent field algorithms for challenging systems, randomized and mi
 xed-precision approaches to large-scale eigenvalue problems, and sustainab
 le porting of electronic-structure codes to modern HPC architectures. By h
 ighlighting the co-design of algorithms, numerical methods, and hardware-a
 ware implementations, the session offers an interdisciplinary perspective 
 on how to achieve trustworthy, scalable, and efficient first-principles si
 mulations on next-generation supercomputers.\n\nTrustworthy Materials Simu
 lations: Practical Error Control Techniques in Density-Functional Theory\n
 \nDensity-functional theory (DFT) is a widely used first-principles simula
 tion method underpinning materials discovery and driving innovation across
  engineering, physics, and chemistry. Increasingly, DFT simulations are em
 ployed to generate training data for machine-learning models, accelerating
  mater...\n\n\nMichael Herbst and Bruno Ploumhans (EPFL)\n----------------
 -----\nPreconditioning the Self-Consistent Field for Magnetic Systems in K
 ohn-Sham Density Functional Theory\n\nKohn-Sham density functional theory 
 (KSDFT) is a widely used method in solid-state physics and chemistry for s
 imulating the electronic properties of materials. Solving the Kohn-Sham eq
 uations via self-consistent field (SCF) iterations is computationally dema
 nding. Reducing the numerical cost of KSDF...\n\n\nClémentine Barat (CEA, 
 LMO)\n---------------------\nRandom Sketches, Precise Electrons: A Randomi
 zed Approach to Density Functional Theory Eigenproblems\n\nElectronic-stru
 cture methods form the computational foundation of modern materials scienc
 e and quantum chemistry, enabling predictions of molecular properties, rea
 ction mechanisms, and solid-state behavior from first principles. At the h
 eart of these methods lies the iterative solution of large Herm...\n\n\nMo
 ritz Gubler (Paul Scherrer Institute)\n---------------------\nGrowing Up W
 ithout Growing Old: The Quantum ESPRESSO GPU Experience\n\nQuantum ESPRESS
 O (QE) is an open-source suite of first-principles electronic-structure an
 d materials modeling codes based on DFT, plane waves, and pseudopotentials
 , grown into a large international user base. Its development history, spa
 nning more than two decades, is driven by two complementary goa...\n\n\nLa
 ura Bellentani (CINECA)\n\nDomain: Chemistry and Materials, Computational 
 Methods and Applied Mathematics\n\nSession Chair: Michael Herbst (EPFL)
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