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Decay behavior of least-squares coefficients in auxiliary basis expansions

Gill, Peter; Gilbert, Andrew; Taylor, S; Friesecke, G; Head-Gordon, Martin

Description

Many quantum chemical methods, both wave function and density based, rely on an expansion of elements of the electron density in an auxiliary basis. However, little is known about the analytical behavior of the expansion coefficients and, in particular, about their rate of decay with distance. We discuss an exactly solvable model system and characterize the expansion coefficients for various fitting metrics and various dimensionalities of the auxiliary basis. In the case of Coulomb fitting, we...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
URI: http://hdl.handle.net/1885/79725
Source: Journal of Chemical Physics
DOI: 10.1063/1.2000867

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