Efficient implementation of the fast multipole method
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, no 8, 084106- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2006. Vol. 125, no 8, 084106- p.
Electric charge; Error detection; Matrix algebra; Numerical methods; Probability density function; Coulomb matrix elements; Fast multipole method; Gaussian charge distributions; Computational methods
IdentifiersURN: urn:nbn:se:kth:diva-6666DOI: 10.1063/1.2244565ISI: 000240237000010ScopusID: 2-s2.0-33748258300OAI: oai:DiVA.org:kth-6666DiVA: diva2:11439
QC 201008172006-12-192006-12-192010-08-17Bibliographically approved