A new mixed self-consistent field procedure

A new approach for the calculation of three-centre electronic repulsion integrals (ERIs) is developed, implemented and benchmarked in the framework of auxiliary density functional theory (ADFT). The so-called mixed self-consistent field (mixed SCF) divides the computationally costly ERIs in two sets...

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Bibliographic Details
Published in:Molecular physics 2015-10, Vol.113 (19-20), p.3128-3140
Main Authors: Alvarez-Ibarra, A., Köster, A.M.
Format: Article
Language:English
Subjects:
Algorithms
asymptotic expansion
Benchmarking
density functional theory
Dynamical systems
Dynamics
electronic repulsion integrals
Electronics
Mathematical analysis
Molecular dynamics
parallel calculations
self-consistent field
Three dimensional
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Summary:A new approach for the calculation of three-centre electronic repulsion integrals (ERIs) is developed, implemented and benchmarked in the framework of auxiliary density functional theory (ADFT). The so-called mixed self-consistent field (mixed SCF) divides the computationally costly ERIs in two sets: far-field and near-field. Far-field ERIs are calculated using the newly developed double asymptotic expansion as in the direct SCF scheme. Near-field ERIs are calculated only once prior to the SCF procedure and stored in memory, as in the conventional SCF scheme. Hence the name, mixed SCF. The implementation is particularly powerful when used in parallel architectures, since all RAM available are used for near-field ERI storage. In addition, the efficient distribution algorithm performs minimal intercommunication operations between processors, avoiding a potential bottleneck. One-, two- and three-dimensional systems are used for benchmarking, showing substantial time reduction in the ERI calculation for all of them. A Born-Oppenheimer molecular dynamics calculation for the Na + 55 cluster is also shown in order to demonstrate the speed-up for small systems achievable with the mixed SCF.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2015.1078009