BEGIN:VCALENDAR
VERSION:2.0
PRODID:Linklings LLC
BEGIN:VTIMEZONE
TZID:America/New_York
X-LIC-LOCATION:America/New_York
BEGIN:DAYLIGHT
TZOFFSETFROM:-0500
TZOFFSETTO:-0400
TZNAME:EDT
DTSTART:19700308T020000
RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=2SU
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:-0400
TZOFFSETTO:-0500
TZNAME:EST
DTSTART:19701101T020000
RRULE:FREQ=YEARLY;BYMONTH=11;BYDAY=1SU
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTAMP:20250626T234543Z
LOCATION:B312-B313A
DTSTART;TZID=America/New_York:20241120T113000
DTEND;TZID=America/New_York:20241120T120000
UID:submissions.supercomputing.org_SC24_sess497_gb106@linklings.com
SUMMARY:Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular
 -Scale Ab Initio Molecular Dynamics Using MP2 Potentials
DESCRIPTION:Ryan Stocks, Jorge Luis Galvez Vallejo, Fiona Yu, Calum Snowdo
 n, and Elise Palethorpe (Australian National University); Jakub Kurzak (Ad
 vanced Micro Devices (AMD)); Dmytro Bykov (Oak Ridge National Laboratory (
 ORNL)); and Giuseppe M. J. Barca (University of Melbourne, Australia; QDX 
 Technologies)\n\nThe accurate simulation of complex biochemical phenomena 
 has historically been hampered by the computational requirements of high-f
 idelity molecular-modeling techniques. Quantum mechanical methods, such as
  \emph{ab initio} wave-function (WF) theory, deliver the desired accuracy,
  but have impractical scaling for modeling biosystems with thousands of at
 oms. Combining molecular fragmentation with MP2 perturbation theory, this 
 study presents an innovative approach that enables biomolecular-scale \emp
 h{ab initio} molecular dynamics (AIMD) simulations at WF theory level. Lev
 eraging the resolution-of-the-identity approximation for Hartree-Fock and 
 MP2 gradients, our approach eliminates computationally intensive four-cent
 er integrals and their gradients, while achieving near-peak performance on
  modern GPU architectures. The introduction of asynchronous time steps min
 imizes time step latency, overlapping computational phases and effectively
  mitigating load imbalances. Utilizing up to 9,400 nodes of Frontier and a
 chieving 59% (1006.7 PFLOP/s) of its double-precision floating-point peak,
  our method enables us to break the million-electron and 1 EFLOP/s barrier
 s for AIMD simulations with quantum accuracy.\n\nRegistration Category: Te
 ch Program Reg Pass\n\nSession Chair: Amanda Randles (Duke University)\n\n
END:VEVENT
END:VCALENDAR