BEGIN:VCALENDAR VERSION:2.0 PRODID:Linklings LLC BEGIN:VTIMEZONE TZID:Europe/Stockholm X-LIC-LOCATION:Europe/Stockholm BEGIN:DAYLIGHT TZOFFSETFROM:+0100 TZOFFSETTO:+0200 TZNAME:CEST DTSTART:19700308T020000 RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0200 TZOFFSETTO:+0100 TZNAME:CET DTSTART:19701101T020000 RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU END:STANDARD END:VTIMEZONE BEGIN:VEVENT DTSTAMP:20260605T154542Z LOCATION:Bldg. 6 - Room 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:Organizer(s): Iurii Timrov, Laura Grigori (EPFL, Paul Scherrer Institute), and Michael Herbst (EPFL)\n\nAdvances in computational materi als science are increasingly driven by the interplay between high-performa nce computing (HPC), algorithmic innovation, and electronic-structure theo ry. First-principles simulations based on density-functional theory (DFT) are now essential across physics, chemistry, and engineering, yet their sc alability, accuracy, and reliability face growing challenges on modern het erogeneous and GPU-centric supercomputers. Addressing these challenges req uires more than raw computational power; it demands new algorithms, rigoro us error control, and hardware-aware software design. This minisymposium b rings together researchers from materials science, applied mathematics, an d computer science to explore emerging methods that advance atomistic mate rials modeling in the exascale era. Topics include mathematically rigorous error estimation in DFT, accelerated and robust self-consistent field alg orithms for challenging systems, randomized and mixed-precision approaches to large-scale eigenvalue problems, and sustainable porting of electronic -structure codes to modern HPC architectures. By highlighting the co-desig n of algorithms, numerical methods, and hardware-aware implementations, th e session offers an interdisciplinary perspective on how to achieve trustw orthy, scalable, and efficient first-principles simulations on next-genera tion supercomputers.\n\nGrowing Up Without Growing Old: The Quantum ESPRES SO GPU Experience\n\nQuantum ESPRESSO (QE) is an open-source suite of firs t-principles electronic-structure and materials modeling codes based on DF T, plane waves, and pseudopotentials, grown into a large international use r base. Its development history, spanning more than two decades, is driven by two complementary goa...\n\n\nLaura Bellentani (CINECA)\n------------- --------\nPreconditioning the Self-Consistent Field for Magnetic Systems i n Kohn-Sham Density Functional Theory\n\nKohn-Sham density functional theo ry (KSDFT) is a widely used method in solid-state physics and chemistry fo r simulating the electronic properties of materials. Solving the Kohn-Sham equations via self-consistent field (SCF) iterations is computationally d emanding. Reducing the numerical cost of KSDF...\n\n\nClémentine Barat (CE A, LMO)\n---------------------\nRandom Sketches, Precise Electrons: A Rand omized Approach to Density Functional Theory Eigenproblems\n\nElectronic-s tructure methods form the computational foundation of modern materials sci ence and quantum chemistry, enabling predictions of molecular properties, reaction mechanisms, and solid-state behavior from first principles. At th e heart of these methods lies the iterative solution of large Herm...\n\n\ nMoritz Gubler (Paul Scherrer Institute)\n---------------------\nTrustwort hy Materials Simulations: Practical Error Control Techniques in Density-Fu nctional Theory\n\nDensity-functional theory (DFT) is a widely used first- principles simulation method underpinning materials discovery and driving innovation across engineering, physics, and chemistry. Increasingly, DFT s imulations are employed to generate training data for machine-learning mod els, accelerating mater...\n\n\nMichael Herbst and Bruno Ploumhans (EPFL)\ n\nDomain: Chemistry and Materials, Computational Methods and Applied Math ematics\n\nSession Chair: Michael Herbst (EPFL) END:VEVENT END:VCALENDAR