title: Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.
abstract: We present here a set of algorithms that completely rewrites the Hartree-Fock (HF) computations common to many legacy electronic structure packages (such as GAMESS-US, GAMESS-UK, and NWChem) into a massively parallel compute scheme that takes advantage of hardware accelerators such as Graphical Processing Units (GPUs). The HF compute algorithm is core to a library of routines that we name the Quantum Supercharger Library (QSL). We briefly evaluate the QSL's performance and report that it accelerates a HF 6-31G Self-Consistent Field (SCF) computation by up to 20 times for medium sized molecules (such as a buckyball) when compared with mature Central Processing Unit algorithms available in the legacy codes in regular use by researchers. It achieves this acceleration by massive parallelization of the one- and two-electron integrals and optimization of the SCF and Direct Inversion in the Iterative Subspace routines through the use of GPU linear algebra libraries. © 2015 Wiley Periodicals, Inc.
authors.affiliation: Scientific Computing Research Unit and Department of Chemistry, University of Cape Town, Rondebosch, 7701, South Africa.
authors.forename: Kyle D
authors.initials: KD
authors.lastname: Fernandes
authors.affiliation: Scientific Computing Research Unit and Department of Chemistry, University of Cape Town, Rondebosch, 7701, South Africa.
authors.forename: C Alicia
authors.initials: CA
authors.lastname: Renison
authors.affiliation: Scientific Computing Research Unit and Department of Chemistry, University of Cape Town, Rondebosch, 7701, South Africa.
authors.forename: Kevin J
authors.initials: KJ
authors.lastname: Naidoo
mesh_terms: D000465:Algorithms; D003196:Computer Graphics; D003201:Computers; D004583:Electrons; D011789:Quantum Theory; D012984:Software
keywords: Fock matrix; Hartree-Fock; accelerator hardware; graphical processing units; parallel computing; quantum supercharger library