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UID:submissions.supercomputing.org_SC24_sess368_pap688@linklings.com
SUMMARY:Many-Body Electronic Correlation Energy using Krylov Subspace Line
 ar Solvers
DESCRIPTION:Shikhar Shah, Boqin Zhang, and Hua Huang (Georgia Institute of
  Technology); John Pask (Lawrence Livermore National Laboratory (LLNL)); a
 nd Phanish Suryanarayana and Edmond Chow (Georgia Institute of Technology)
 \n\nThis paper presents the formulation and implementation of a high perfo
 rmance algorithm to compute the many-body electronic correlation energy vi
 a the random-phase approximation within density functional theory. Our app
 roach circumvents computational inefficiencies inherent in direct approach
 es which exhibit quartic scaling with respect to system size. Our formulat
 ion requires solving block linear systems whose coefficient matrices are c
 omplex symmetric; these systems are of widely-varying numerical difficulty
 . We develop a short-term recurrence block Krylov subspace solver for thes
 e systems and leverage a dynamic block size selection to mitigate load imb
 alances. This selection balances the increased cost per linear solver iter
 ation with a reduction in the number of iterations for slowly-converging s
 ystems. Numerical experiments show that our implementation exhibits good p
 arallel scalability, achieves faster solution times than direct approaches
  on even the smallest chemical system tested, and scales to larger systems
  and processor counts due to its cubic scaling and greater computational l
 ocality.\n\nTag: Accelerators, Algorithms, Linear Algebra, Modeling and Si
 mulation, Numerical Methods\n\nRegistration Category: Tech Program Reg Pas
 s\n\nSession Chair: H. Metin Aktulga (Michigan State University)\n\n
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