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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1007/bf00723193

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1432-2234

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Parallelization of threecenter electron repulsion

Authors: Patrizia Calaminici Victor D DomínguezSoria Gerald Geudtner Elizabeth HernándezMarín Andreas M Köster
Publish Date: 2005/12/06
Volume: 115, Issue: 4, Pages: 221-226
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Abstract

The parallelization of the threecenter 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

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