Homeier, H. H. H. (1998) On Convergence Acceleration of Multipolar and Orthogonal Expansions. In: 4th Electronic Computational Chemistry Conference, 1998, Internet .
|License: Creative Commons Attribution Non-commercial No Derivatives|
PDF - Accepted Version
Multipolar expansions arise in many branches of the
computational sciences. They are an example of orthogonal expansions.
We present methods for the convergence acceleration of such
expansions. As an example, the computation of the electrostatic potential and its multipolar expansion is treated for the case of a two-center charge
density of exponential-type orbitals. This potential may also be considered as
a special molecular integral, namely as a three-center nuclear attraction
integral. It is shown that in this example, the extrapolation to the limit of the
corresponding expansions via suitable nonlinear sequence transformations leads
to a pronounced convergence acceleration.
|Item Type:||Conference or Workshop Item (Paper)|
|Additional information (public):||Proceedings of the 4th Electronic Computational Chemistry Conference|
|Institutions:||Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie|
|Research groups and research centres:||Not selected|
|Keywords:||Multipoles, electrostatic potential, spherical harmonics, molecular integrals, extrapolation|
|Subjects:||500 Science > 500 Natural sciences & mathematics|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||Yes|
|Owner:||Dr Herbert Homeier|
|Deposited On:||22 Feb 2011 09:24|
|Last Modified:||24 Nov 2012 19:14|