Feb 24 – 26, 2016
SISSA, International School for Advanced Studies
Europe/Rome timezone

Improving Performance of Basis-set-free Hartree-Fock Calculations Through Grid-based Massively Parallel Techniques

Feb 26, 2016, 10:00 AM
15m
Room 128 (SISSA, International School for Advanced Studies)

Room 128

SISSA, International School for Advanced Studies

Via Bonomea 265, 34136 Trieste, Italy

Speaker

Mr Fernando Posada (MHPC)

Description

Multicenter numerical integration scheme for polyatomic molecules has been implemented as an initial step to develop a complete basis-set-free Hartree-Fock (HF) software. The validation of the integration scheme includes the integration of the total density and the calculation of Coulomb potentials for several diatomic molecules. A finite difference method is used to solve Poisson's equation for the Coulomb potential on numerical orbitals expanded on the interlocking multicenter quadrature grid. The implementation which rely on OpenMP and CUDA shows a speedup up to 30x.

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