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An evaluation of the radial part of numerical integration commonly used in DFT

✍ Scribed by Aisha El-Sherbiny; Raymond A. Poirier

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
73 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Recently, Gill and Chien introduced a new radial quadrature for multiexponential integrands (MultiExp grid) to deal with the radial part of the numerical integration. In this article, the MultiExp grid is studied and used to integrate the charge density. The MultiExp grid, along with an optimal pruning scheme, performed very well both in terms of accuracy and efficiency compared to other radial mappings commonly used in Density Functional Theory. Β© 2004 Wiley Periodicals, Inc. J Comput Chem 11: 1378–1384, 2004

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