title: Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.
abstract: We present a GPGPU implementation of the construction of the Fock matrix in the molecular orbital basis using the fully numerical, grid-based bubbles representation. For a test set of molecules containing up to 90 electrons, the total Hartree-Fock energies obtained from reference GTO-based calculations are reproduced within 10(-4) Eh to 10(-8) Eh for most of the molecules studied. Despite the very large number of arithmetic operations involved, the high performance obtained made the calculations possible on a single Nvidia Tesla K40 GPGPU card.
authors.affiliation: Department of Chemistry, University of Helsinki , P.O. Box 55, FIN-00014 Helsinki, Finland.
authors.forename: Sergio A
authors.initials: SA
authors.lastname: Losilla
authors.affiliation: Schrödinger, Inc , 120 West 45th Street, New York, New York 10036, United States.
authors.forename: Mark A
authors.initials: MA
authors.lastname: Watson
authors.affiliation: Department of Chemistry and Chemical Biology, Harvard University , Cambridge, Massachusetts 02138, United States.
authors.forename: Alán
authors.initials: A
authors.lastname: Aspuru-Guzik
authors.affiliation: Department of Chemistry, University of Helsinki , P.O. Box 55, FIN-00014 Helsinki, Finland.
authors.forename: Dage
authors.initials: D
authors.lastname: Sundholm