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Efficient implementation of the fast multipole method
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DOI：10.1063/1.2244565.png)
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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.
Keyword:
DENSITY-FUNCTIONAL CALCULATIONS
LINEAR SCALING COMPUTATION
COULOMB MATRIX
LARGE SYSTEMS
FOCK MATRIX
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3.1
论文数:
7.2W
被引数:
23.2W
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