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- Title
Parallelization of three-center electron repulsion integrals.
- Authors
Calaminici, Patrizia; Domínguez-Soria, Victor D.; Geudtner, Gerald; Hernández-Marín, Elizabeth; Köster, Andreas
- Abstract
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
- Subjects
PARTICLES (Nuclear physics); COULOMB potential; ELECTRIC fields; DENSITY functionals; ELECTRONS; ELECTROCHEMISTRY
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, Vol 115, Issue 4, p221
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-005-0005-0