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DTSTAMP:20181221T160731Z
LOCATION:C140/142
DTSTART;TZID=America/Chicago:20181114T140000
DTEND;TZID=America/Chicago:20181114T143000
UID:submissions.supercomputing.org_SC18_sess204_pap506@linklings.com
SUMMARY:Accelerating Quantum Chemistry with Vectorized and Batched Integra
 ls
DESCRIPTION:Paper\nAlgorithms, Applications, Computational Physics, Scient
 ific Computing, Tech Program Reg Pass\n\nAccelerating Quantum Chemistry wi
 th Vectorized and Batched Integrals\n\nHuang, Chow\n\nThis paper presents 
 the first quantum chemistry calculations using a recently developed vector
 ized library for computing electron repulsion integrals. To lengthen the S
 IMD loop and thus improve SIMD utilization, the approach used in this pape
 r is to batch together the computation of multiple integrals that have the
  same code path. The standard approach is to compute integrals one at a ti
 me, and thus a batching procedure had to be developed. This paper shows pr
 oof-of-concept and demonstrates the performance gains possible when the ba
 tched approach is used. Batching also enables certain optimizations when t
 he integrals are used to compute the Fock matrix. We further describe seve
 ral other optimizations that were needed to obtain up to a 270% speedup ov
 er the no batching version of the code, making a compelling case for adopt
 ing the presented techniques in quantum chemistry software.
URL:https://sc18.supercomputing.org/presentation/?id=pap506&sess=sess204
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