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DTSTAMP:20220812T074334Z
LOCATION:Foyer 2nd Floor
DTSTART;TZID=Europe/Stockholm:20220628T090000
DTEND;TZID=Europe/Stockholm:20220628T110000
UID:submissions.pasc-conference.org_PASC22_sess181_pos113@linklings.com
SUMMARY:P06 - Enabling Ab-Initio Molecular Dynamics at the Exascale with t
 he CP2K Software Package
DESCRIPTION:Poster\n\nP06 - Enabling Ab-Initio Molecular Dynamics at the E
 xascale with the CP2K Software Package\n\nBussy, Stein, Hutter\n\nRecent e
 fforts have been made to prepare the CP2K software package for exascale co
 mputing. Highly accurate electronic structure methods such as double-hybri
 d density functional theory (DHDFT) have been implemented, allowing for th
 e simulation of large and periodic systems. These high-level methods exhib
 it a high computational complexity, which have limited their application i
 n the past. Thanks to CP2K’s implementation scalability to hundreds of GPU
  nodes, such calculations are now feasible. DHDFT can be used to generate 
 quality training data for machine learning models, eventually leading to h
 ighly accurate and affordable molecular dynamics simulations.
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