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DTSTAMP:20210402T160547Z
LOCATION:Track 2
DTSTART;TZID=America/New_York:20201119T100000
DTEND;TZID=America/New_York:20201119T113000
UID:submissions.supercomputing.org_SC20_sess151@linklings.com
SUMMARY:Computational Chemistry
DESCRIPTION:Paper\n\nA Submatrix-Based Method for Approximate Matrix Funct
 ion Evaluation in the Quantum Chemistry Code CP2K\n\nLass, Schade, Kühne, 
 Plessl\n\nElectronic structure calculations based on density-functional th
 eory (DFT) represent a significant part of today's HPC workloads and pose 
 high demands on high-performance computing resources. To perform these qua
 ntum-mechanical DFT calculations on complex large-scale systems, so-called
  linear scalin...\n\n---------------------\nScalable Heterogeneous Executi
 on of a Coupled-Cluster Model with Perturbative Triples\n\nKim, Panyala, P
 eng, Kowalski, Sadayappan...\n\nThe CCSD(T) coupled-cluster model with per
 turbative triples is considered a gold standard for computational modeling
  of the correlated behavior of electrons in molecular systems. A fundament
 al constraint is the relatively small global memory capacity in GPUs compa
 red to the main memory capacity on h...\n\n---------------------\nScaling 
 the Hartree-Fock Matrix Build on Summit\n\nBarca, Poole, Galvez Vallejo, A
 lkan, Bertoni...\n\nUsage of Graphics Processing Units (GPU) has become st
 rategic for simulating the chemistry of large molecular systems, with many
  top supercomputers utilizing GPUs as their main source of computational h
 orsepower. In this paper, a new fragmentation-based Hartree-Fock matrix bu
 ild algorithm designed f...\n\n\nTag: Applications, Scalable Computing\n\n
 Registration Category: Tech Program Reg Pass
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