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Superficies y vacío
Print version ISSN 1665-3521
Superf. vacío vol.18 n.1 Ciudad de México Mar. 2005
Articles
Parallelization of the variational fitting of the Coulomb potential
*Departamento de Química, Centro de Investigación y de Estudios Avanzados. A.P. 14-740 Mexíco D.F. 07000, México.
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
Acknowledgments
Financial support from the CONACYT projects 36037-E and 40379-F is gratefully acknowledged.
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Received: October 04, 2004; Accepted: February 15, 2005
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