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Efficient implementation of the fast multipole method
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Rudberg, Elias and Salek, Pawel (2006) Efficient implementation of the fast multipole method. JOURNAL OF CHEMICAL PHYSICS, 125 (8). -. doi:10.1063/1.2244565 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2244565
Abstract
A number of computational techniques are described that reduce the effort related to the continuous fast multipole method, used for the evaluation of Coulomb matrix elements as needed in Hartree-Fock and density functional theories. A new extent definition for Gaussian charge distributions is proposed, as well as a new way of dividing distributions into branches. Also, a new approach for estimating the error caused by truncation of multipole expansions is presented. It is found that the use of dynamically truncated multipole expansions gives a speedup of a factor of 10 in the work required for multipole interactions, compared to the case when all interactions are computed using a fixed multipole expansion order. Results of benchmark calculations on three-dimensional systems are reported, demonstrating the usefulness of our present implementation of the fast multipole method. (c) 2006 American Institute of Physics.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Journal or Publication Title: | JOURNAL OF CHEMICAL PHYSICS | ||||
Publisher: | AMER INST PHYSICS | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 28 August 2006 | ||||
Dates: |
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Volume: | 125 | ||||
Number: | 8 | ||||
Number of Pages: | 7 | ||||
Page Range: | - | ||||
DOI: | 10.1063/1.2244565 | ||||
Publication Status: | Published |
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