Scalable Parallel Electronic Structure Calculations on the IBM SP2
Goedecker, Stefan; Hoisie, Adolfy
We have developed a highly efficient and scalable electronic structure code for parallel computers using message passing. The algorithm takes advantages of the natural parallelism in quantum chemistry problems to obtain very high performance even on a large number of processors. Most of the terms which scale cubically with respect to the number of atoms have been eliminated allowing the treatment of very large systems. It uses one of the most precise versions of Density Functional Theory, namely Self-Interaction Corrected Density Functional Theory.
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