Abstract

CALAMINICI, Patrizia et al. Parallelization of the variational fitting of the Coulomb potential. Superf. vacío [online]. 2005, vol.18, n.1, pp.1-5. ISSN 1665-3521.

The parallelization of the three-center electron repulsion integrals arising from the variational fitting of the Coulomb potential is presented. A scheme for dynamical load balancing of the corresponding loop structure is discussed. The implementation in the density functional theory program deMon using the message passing interface is described. The efficiency of the parallelization is analyzed by selected benchmark calculations.

Keywords : Density functional theory; DeMon program; Parallelization; Variational fitting; Coulomb potential.

        · text in English     · English ( pdf )