dc.contributor.author |
Gill, P.M.W. |
en |
dc.contributor.author |
Gilbert, A.T.B. |
en |
dc.contributor.author |
Taylor, S.W. |
en |
dc.contributor.author |
Friesecke, G. |
en |
dc.contributor.author |
Head-Gordon, M. |
en |
dc.date.accessioned |
2009-09-03T04:39:39Z |
en |
dc.date.available |
2009-09-03T04:39:39Z |
en |
dc.date.issued |
2005 |
en |
dc.identifier.citation |
Journal of Chemical Physics 123 (6), 1-4. 2005 |
en |
dc.identifier.issn |
0021-9606 |
en |
dc.identifier.other |
eid=2-s2.0-24144435018 |
en |
dc.identifier.uri |
http://hdl.handle.net/2292/5186 |
en |
dc.description |
An open access copy of this article is available and complies with the copyright holder/publisher conditions. |
en |
dc.description.abstract |
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 find that the decay rate depends critically on the effective dimensionality D of the auxiliary basis, varying from O (r-1) to O (r-3) to O (e-?r) for D=1, 2, or 3. |
en |
dc.publisher |
American Institute of Physics (AIP) |
en |
dc.relation.ispartofseries |
Journal of Chemical Physics |
en |
dc.rights |
Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher. Details obtained from http://www.sherpa.ac.uk/romeo/issn/0021-9606/ |
en |
dc.rights.uri |
https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm |
en |
dc.source.uri |
http://dx.doi.org/10.1063/1.2000867 |
en |
dc.title |
Decay behavior of least-squares coefficients in auxiliary basis expansions |
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dc.type |
Journal Article |
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dc.subject.marsden |
Fields of Research::240000 Physical Sciences |
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dc.identifier.doi |
10.1063/1.2000867 |
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pubs.issue |
6 |
en |
pubs.begin-page |
1-4 |
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pubs.volume |
123 |
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dc.description.version |
VoR - Version of Record |
en |
dc.rights.holder |
Copyright: 2005 American Institute of Physics. |
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dc.rights.accessrights |
http://purl.org/eprint/accessRights/OpenAccess |
en |