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:20260421T090514Z
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:Advances in computational materials science are increasingly d
 riven by the interplay between high-performance computing (HPC), algorithm
 ic innovation, and electronic-structure theory. First-principles simulatio
 ns based on density-functional theory (DFT) are now essential across physi
 cs, chemistry, and engineering, yet their scalability, accuracy, and relia
 bility face growing challenges on modern heterogeneous and GPU-centric sup
 ercomputers. Addressing these challenges requires more than raw computatio
 nal power; it demands new algorithms, rigorous error control, and hardware
 -aware software design. This minisymposium brings together researchers fro
 m materials science, applied mathematics, and computer science to explore 
 emerging methods that advance atomistic materials modeling in the exascale
  era. Topics include mathematically rigorous error estimation in DFT, acce
 lerated and robust self-consistent field algorithms for challenging system
 s, randomized and mixed-precision approaches to large-scale eigenvalue pro
 blems, and sustainable porting of electronic-structure codes to modern HPC
  architectures. By highlighting the co-design of algorithms, numerical met
 hods, and hardware-aware implementations, the session offers an interdisci
 plinary perspective on how to achieve trustworthy, scalable, and efficient
  first-principles simulations on next-generation supercomputers.\n\nTrustw
 orthy materials simulations: practical error control techniques in density
 -functional theory\n\nDensity-functional theory (DFT) is a widely used fir
 st-principles simulation method underpinning materials discovery and drivi
 ng innovation across engineering, physics, and chemistry. Increasingly, DF
 T simulations are employed to generate training data for machine-learning 
 models, accelerating mater...\n\n\nMichael Herbst and Bruno Ploumhans (EPF
 L)\n---------------------\nRandom Sketches, Precise Electrons: A Randomize
 d Approach to Density Functional Theory Eigenproblems\n\nElectronic-struct
 ure methods form the computational foundation of modern materials science 
 and quantum chemistry, enabling predictions of molecular properties, react
 ion mechanisms, and solid-state behavior from first principles. At the hea
 rt of these methods lies the iterative solution of large Herm...\n\n\nMori
 tz Gubler (Paul Scherrer Institute)\n---------------------\nGrowing up wit
 hout growing old: the Quantum ESPRESSO GPU experience\n\nQuantum ESPRESSO 
 (QE) is an open-source suite of first-principles electronic-structure and 
 materials modeling codes based on DFT, plane waves, and pseudopotentials, 
 grown into a large international user base. Its development history, spann
 ing more than two decades, is driven by two complementary goa...\n\n\nLaur
 a Bellentani (CINECA)\n---------------------\nPreconditioning the self-con
 sistent field for magnetic systems in Kohn-Sham density functional theory\
 n\nKohn-Sham density functional theory (KSDFT) is a widely used method in 
 solid-state physics and chemistry for simulating the electronic properties
  of materials. Solving the Kohn-Sham equations via self-consistent field (
 SCF) iterations is computationally demanding. Reducing the numerical cost 
 of KSDF...\n\n\nClémentine Barat (CEA, LMO)\n\nDomain: Chemistry and Mater
 ials, Computational Methods and Applied Mathematics\n\nSession Chairs: Iur
 ii Timrov (Paul Scherrer Institut); Laura Grigori (PSI, EPFL); and Michael
  Herbst (EPFL)
END:VEVENT
END:VCALENDAR